14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene

C95H74N8OS2 — CID 157363380

IUPAC14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene
SMILESCC1(C)c2ccccc2-c2nccnc2-c2ccc3c(-c4cccnc4)c(-c4cccnc4)sc3c21.CCc1nc2ccc3c(c2s1)C(C)(C)c1cnccc1-c1c(-c2ccccc2)ccc(-c2ccccc2)c1-3.Cc1cnc(-c2cc3c(c4c2N=CC4(C)C)Oc2ccccc2-c2ccccc2-3)c(C)c1
InChIInChI=1S/C35H28N2S.C31H22N4S.C29H24N2O/c1-4-30-37-29-18-17-27-32-25(23-13-9-6-10-14-23)16-15-24(22-11-7-5-8-12-22)31(32)26-19-20-36-21-28(26)35(2,3)33(27)34(29)38-30;1-31(2)24-10-4-3-9-21(24)27-28(35-16-15-34-27)23-12-11-22-25(19-7-5-13-32-17-19)29(36-30(22)26(23)31)20-8-6-14-33-18-20;1-17-13-18(2)26(30-15-17)23-14-22-20-10-6-5-9-19(20)21-11-7-8-12-24(21)32-28(22)25-27(23)31-16-29(25,3)4/h5-21H,4H2,1-3H3;3-18H,1-2H3;5-16H,1-4H3
InChIKeyBIWZMQSAJQOYEH-UHFFFAOYSA-N
MW1407.83 g/mol
LogP25.15
Rot. Bonds6

About 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene

14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene (PubChem CID 157363380) has the molecular formula C95H74N8OS2 and a molecular weight of 1407.83 g/mol. Its IUPAC name is 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene.

Molecular Properties

Compound Name14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene
PubChem CID157363380
Molecular FormulaC95H74N8OS2
Molecular Weight1407.83 g/mol
Exact Mass1406.54
IUPAC Name14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene
SMILESCC1(C)c2ccccc2-c2nccnc2-c2ccc3c(-c4cccnc4)c(-c4cccnc4)sc3c21.CCc1nc2ccc3c(c2s1)C(C)(C)c1cnccc1-c1c(-c2ccccc2)ccc(-c2ccccc2)c1-3.Cc1cnc(-c2cc3c(c4c2N=CC4(C)C)Oc2ccccc2-c2ccccc2-3)c(C)c1
InChIInChI=1S/C35H28N2S.C31H22N4S.C29H24N2O/c1-4-30-37-29-18-17-27-32-25(23-13-9-6-10-14-23)16-15-24(22-11-7-5-8-12-22)31(32)26-19-20-36-21-28(26)35(2,3)33(27)34(29)38-30;1-31(2)24-10-4-3-9-21(24)27-28(35-16-15-34-27)23-12-11-22-25(19-7-5-13-32-17-19)29(36-30(22)26(23)31)20-8-6-14-33-18-20;1-17-13-18(2)26(30-15-17)23-14-22-20-10-6-5-9-19(20)21-11-7-8-12-24(21)32-28(22)25-27(23)31-16-29(25,3)4/h5-21H,4H2,1-3H3;3-18H,1-2H3;5-16H,1-4H3
InChIKeyBIWZMQSAJQOYEH-UHFFFAOYSA-N
XLogP25.15
TPSA111.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.83
LogP ≤ 525.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene with MolForge

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Related Compounds

18-(1,2-dihydropyridin-3-yl)-14,14-dimethyl-19-pyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene
CID 129305824
6,7-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-3-(4-pyridin-2-ylphenyl)quinoxaline;6,7-bis(3,5-dimethylphenyl)-2-phenyl-3-(4-pyridin-3-ylphenyl)quinoxaline;6,7-bis(3,5-dimethylphenyl)-2-phenyl-3-(4-pyridin-4-ylphenyl)quinoxaline;2-phenyl-3-(4-pyridin-2-ylphenyl)-6,7-bis(2,4,6-trimethylphenyl)quinoxaline;2-phenyl-3-(4-pyridin-3-ylphenyl)-6,7-bis(2,4,6-trimethylphenyl)quinoxaline;2-phenyl-3-(4-pyridin-4-ylphenyl)-6,7-bis(2,4,6-trimethylphenyl)quinoxaline
CID 158420583
11,11-dimethyl-10-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]indeno[1,2-b]quinoline
CID 139567389
11,11-dimethyl-10-[4-(4-pyridin-3-ylphenyl)phenyl]indeno[1,2-b]quinoline;11,11-dimethyl-10-[4-(4-pyridin-4-ylphenyl)phenyl]indeno[1,2-b]quinoline;11,11-dimethyl-10-[4-(4-quinolin-3-ylphenyl)phenyl]indeno[1,2-b]quinoline
CID 158121808
6,7-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-3-(4-pyridin-3-ylphenyl)quinoxaline;6,7-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-3-(4-pyridin-4-ylphenyl)quinoxaline;6,7-bis(9,9-diphenylfluoren-2-yl)-2-phenyl-3-(4-pyridin-2-ylphenyl)quinoxaline;6,7-bis(9,9-diphenylfluoren-2-yl)-2-phenyl-3-(4-pyridin-4-ylphenyl)quinoxaline
CID 159360093
14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene
CID 129254874
2-[3-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155765194
10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567131
10,10-dimethyl-12-[4-(3-pyren-1-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-[3-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;12-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 157437439
10-(9,9-dimethylfluoren-1-yl)-5-phenylbenzo[g]isoquinoline
CID 59183637
5-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine
CID 129201316
3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]pyridine
CID 59195576

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene?
The IUPAC name of 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene (CID 157363380) is 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene.
What is the SMILES notation for 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene?
The canonical SMILES for 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene is CC1(C)c2ccccc2-c2nccnc2-c2ccc3c(-c4cccnc4)c(-c4cccnc4)sc3c21.CCc1nc2ccc3c(c2s1)C(C)(C)c1cnccc1-c1c(-c2ccccc2)ccc(-c2ccccc2)c1-3.Cc1cnc(-c2cc3c(c4c2N=CC4(C)C)Oc2ccccc2-c2ccccc2-3)c(C)c1.
What is the InChIKey of 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene?
The InChIKey is BIWZMQSAJQOYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2S.C31H22N4S.C29H24N2O/c1-4-30-37-29-18-17-27-32-25(23-13-9-6-10-14-23)16-15-24(22-11-7-5-8-12-22)31(32)26-19-20-36-21-28(26)35(2,3)33(27)34(29)38-30;1-31(2)24-10-4-3-9-21(24)27-28(35-16-15-34-27)23-12-11-22-25(19-7-5-13-32-17-19)29(36-30(22)26(23)31)20-8-6-14-33-18-20;1-17-13-18(2)26(30-15-17)23-14-22-20-10-6-5-9-19(20)21-11-7-8-12-24(21)32-28(22)25-27(23)31-16-29(25,3)4/h5-21H,4H2,1-3H3;3-18H,1-2H3;5-16H,1-4H3.
What are the key properties of 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene?
14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene has a molecular weight of 1407.83 g/mol, XLogP of 25.15, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-18,19-dipyridin-3-yl-17-thia-3,6-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene;21-(3,5-dimethyl-2-pyridinyl)-17,17-dimethyl-14-oxa-19-azapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(22),2,4,6,8,10,12,15,18,20-decaene;18-ethyl-14,14-dimethyl-3,6-diphenyl-17-thia-11,19-diazapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8(13),9,11,16(20),18,21-decaene is sourced from PubChem (CID 157363380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).