18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine

C58H40N4OS2 — CID 159004430

IUPAC18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
SMILESCc1cc(C)cc(N(c2ccc3c(ccc4oc5ccc6cc(N(c7cc(C)cc(C)c7)c7ccc8c(c7)sc7ncccc78)ccc6c5c43)c2)c2ccc3c(c2)sc2cnccc23)c1
InChIInChI=1S/C58H40N4OS2/c1-33-22-34(2)25-43(24-33)61(41-11-15-47-49-19-21-59-32-55(49)64-53(47)30-41)39-9-13-45-37(28-39)7-17-51-56(45)57-46-14-10-40(29-38(46)8-18-52(57)63-51)62(44-26-35(3)23-36(4)27-44)42-12-16-48-50-6-5-20-60-58(50)65-54(48)31-42/h5-32H,1-4H3
InChIKeyKOEYQJNTRFQXBA-UHFFFAOYSA-N
MW873.12 g/mol
LogP17.59
Rot. Bonds6

About 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine

18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine (PubChem CID 159004430) has the molecular formula C58H40N4OS2 and a molecular weight of 873.12 g/mol. Its IUPAC name is 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine.

Molecular Properties

Compound Name18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
PubChem CID159004430
Molecular FormulaC58H40N4OS2
Molecular Weight873.12 g/mol
Exact Mass872.26
IUPAC Name18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
SMILESCc1cc(C)cc(N(c2ccc3c(ccc4oc5ccc6cc(N(c7cc(C)cc(C)c7)c7ccc8c(c7)sc7ncccc78)ccc6c5c43)c2)c2ccc3c(c2)sc2cnccc23)c1
InChIInChI=1S/C58H40N4OS2/c1-33-22-34(2)25-43(24-33)61(41-11-15-47-49-19-21-59-32-55(49)64-53(47)30-41)39-9-13-45-37(28-39)7-17-51-56(45)57-46-14-10-40(29-38(46)8-18-52(57)63-51)62(44-26-35(3)23-36(4)27-44)42-12-16-48-50-6-5-20-60-58(50)65-54(48)31-42/h5-32H,1-4H3
InChIKeyKOEYQJNTRFQXBA-UHFFFAOYSA-N
XLogP17.59
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.12
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine with MolForge

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Related Compounds

7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303351
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-c]pyridin-7-amine
CID 166861466
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine
CID 168738319
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine
CID 168737775
2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine
CID 164813406
N-(4-phenylnaphthalen-2-yl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-7-amine
CID 168738141
N-dibenzothiophen-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170032222
3-N-dibenzothiophen-3-yl-3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 159064686
4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 168737814
N-naphthalen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 168737841

Frequently Asked Questions

What is the IUPAC name of 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The IUPAC name of 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine (CID 159004430) is 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine.
What is the SMILES notation for 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The canonical SMILES for 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine is Cc1cc(C)cc(N(c2ccc3c(ccc4oc5ccc6cc(N(c7cc(C)cc(C)c7)c7ccc8c(c7)sc7ncccc78)ccc6c5c43)c2)c2ccc3c(c2)sc2cnccc23)c1.
What is the InChIKey of 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
The InChIKey is KOEYQJNTRFQXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4OS2/c1-33-22-34(2)25-43(24-33)61(41-11-15-47-49-19-21-59-32-55(49)64-53(47)30-41)39-9-13-45-37(28-39)7-17-51-56(45)57-46-14-10-40(29-38(46)8-18-52(57)63-51)62(44-26-35(3)23-36(4)27-44)42-12-16-48-50-6-5-20-60-58(50)65-54(48)31-42/h5-32H,1-4H3.
What are the key properties of 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine?
18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine has a molecular weight of 873.12 g/mol, XLogP of 17.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-N-([1]benzothiolo[2,3-b]pyridin-7-yl)-6-N-([1]benzothiolo[2,3-c]pyridin-7-yl)-6-N,18-N-bis(3,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine is sourced from PubChem (CID 159004430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).