3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C41H25N3S — CID 155061503

IUPAC3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3c4ccc5c6ccccc6n(-c6cccc(-c7cccc8ccccc78)n6)c5c4sc32)cc1
InChIInChI=1S/C41H25N3S/c1-2-14-27(15-3-1)43-36-22-9-7-18-32(36)38-33-25-24-31-30-17-6-8-21-35(30)44(39(31)40(33)45-41(38)43)37-23-11-20-34(42-37)29-19-10-13-26-12-4-5-16-28(26)29/h1-25H
InChIKeyKBVWSSDTGADXNF-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.31
Rot. Bonds3

About 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 155061503) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

Compound Name3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
PubChem CID155061503
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3c4ccc5c6ccccc6n(-c6cccc(-c7cccc8ccccc78)n6)c5c4sc32)cc1
InChIInChI=1S/C41H25N3S/c1-2-14-27(15-3-1)43-36-22-9-7-18-32(36)38-33-25-24-31-30-17-6-8-21-35(30)44(39(31)40(33)45-41(38)43)37-23-11-20-34(42-37)29-19-10-13-26-12-4-5-16-28(26)29/h1-25H
InChIKeyKBVWSSDTGADXNF-UHFFFAOYSA-N
XLogP11.31
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene with MolForge

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Related Compounds

5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602590
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602430
5,12-bis[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]indolo[3,2-c]carbazole;5,12-bis(6-carbazol-9-yl-2-pyridinyl)indolo[3,2-c]carbazole;5,12-bis[6-(6-carbazol-9-yl-2-pyridinyl)-2-pyridinyl]indolo[3,2-c]carbazole;5,12-bis[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]indolo[3,2-c]carbazole;5,12-bis(6-naphthalen-1-yl-2-pyridinyl)indolo[3,2-c]carbazole;5-phenyl-12-(6-phenyl-2-pyridinyl)indolo[3,2-c]carbazole
CID 161023175
1-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazole
CID 167187306
11-phenyl-12-[6-(4-phenylphenyl)-2-pyridinyl]indolo[2,3-a]carbazole
CID 134240187
9-(6-carbazol-9-yl-2-pyridinyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[6-(6-carbazol-9-yl-2-pyridinyl)-2-pyridinyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-naphthalen-1-yl-2-pyridinyl)-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 161187253
12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 145218274
12-(6-phenyl-2-pyridinyl)-11-(4-triphenylen-1-ylphenyl)indolo[2,3-a]carbazole
CID 118150729
5,12-bis(4-phenylphenyl)indolo[3,2-c]carbazole;12-phenyl-5-(4-phenylphenyl)indolo[3,2-c]carbazole;5-(4-phenylphenyl)-12-(6-phenyl-2-pyridinyl)indolo[3,2-c]carbazole
CID 158271663
12-[6-(3,5-diphenylphenyl)-2-pyridinyl]-5-phenylindolo[3,2-c]carbazole;12-[6-(4,6-diphenyl-2-pyridinyl)-2-pyridinyl]-5-phenylindolo[3,2-c]carbazole;12-[6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-5-phenylindolo[3,2-c]carbazole;12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-5-phenylindolo[3,2-c]carbazole;12-(6-naphthalen-1-yl-2-pyridinyl)-5-phenylindolo[3,2-c]carbazole;5-phenyl-12-[6-(3-phenylphenyl)-2-pyridinyl]indolo[3,2-c]carbazole
CID 162188736
21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602452
12-(6-carbazol-9-yl-2-pyridinyl)-11-[6-(6-carbazol-9-yl-2-pyridinyl)-2-pyridinyl]indolo[2,3-a]carbazole
CID 58038308

Frequently Asked Questions

What is the IUPAC name of 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The IUPAC name of 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 155061503) is 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.
What is the SMILES notation for 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The canonical SMILES for 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is c1ccc(-n2c3ccccc3c3c4ccc5c6ccccc6n(-c6cccc(-c7cccc8ccccc78)n6)c5c4sc32)cc1.
What is the InChIKey of 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The InChIKey is KBVWSSDTGADXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-2-14-27(15-3-1)43-36-22-9-7-18-32(36)38-33-25-24-31-30-17-6-8-21-35(30)44(39(31)40(33)45-41(38)43)37-23-11-20-34(42-37)29-19-10-13-26-12-4-5-16-28(26)29/h1-25H.
What are the key properties of 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 591.74 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 155061503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).