12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

C55H35N3 — CID 118330758

IUPAC12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)c2)cc1
InChIInChI=1S/C55H35N3/c1-3-15-36(16-4-1)38-19-13-21-40(31-38)42-33-49(41-22-14-20-39(32-41)37-17-5-2-6-18-37)56-54(34-42)58-51-28-12-10-26-46(51)47-29-30-52-48(55(47)58)35-53-45-25-8-7-23-43(45)44-24-9-11-27-50(44)57(52)53/h1-35H
InChIKeyCPGRTLABTKWOGA-UHFFFAOYSA-N
MW737.91 g/mol
LogP14.56
Rot. Bonds5

About 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 118330758) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
PubChem CID118330758
Molecular FormulaC55H35N3
Molecular Weight737.91 g/mol
Exact Mass737.28
IUPAC Name12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)c2)cc1
InChIInChI=1S/C55H35N3/c1-3-15-36(16-4-1)38-19-13-21-40(31-38)42-33-49(41-22-14-20-39(32-41)37-17-5-2-6-18-37)56-54(34-42)58-51-28-12-10-26-46(51)47-29-30-52-48(55(47)58)35-53-45-25-8-7-23-43(45)44-24-9-11-27-50(44)57(52)53/h1-35H
InChIKeyCPGRTLABTKWOGA-UHFFFAOYSA-N
XLogP14.56
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

19-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,19-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432641
21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432668
11-(4,6-diphenyl-2-pyridinyl)-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118330805
25-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,25-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.019,24]octacosa-1(17),3,5,7,9,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432268
20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432646
12-(3-pyridin-4-ylphenyl)-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
CID 118330787
9-[6-[6-[6-[6-carbazol-9-yl-4-(3-phenylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(3-phenylphenyl)-2-pyridinyl]carbazole
CID 165167516
24-(4,6-diphenyl-2-pyridinyl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432196
5-[4-(3-phenylphenyl)phenyl]-11-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]indolo[3,2-b]carbazole
CID 121385503
9-[3-(6-carbazol-9-yl-4-phenyl-2-pyridinyl)-5-triphenylen-2-ylphenyl]carbazole
CID 139500953
2-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-(4,6-diphenyl-2-pyridinyl)carbazole
CID 71286768
19-[4,6-bis(4-phenylphenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432352

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (CID 118330758) is 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccc6c(cc7c8ccccc8c8ccccc8n76)c54)c3)c2)cc1.
What is the InChIKey of 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?
The InChIKey is CPGRTLABTKWOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-3-15-36(16-4-1)38-19-13-21-40(31-38)42-33-49(41-22-14-20-39(32-41)37-17-5-2-6-18-37)56-54(34-42)58-51-28-12-10-26-46(51)47-29-30-52-48(55(47)58)35-53-45-25-8-7-23-43(45)44-24-9-11-27-50(44)57(52)53/h1-35H.
What are the key properties of 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?
12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene has a molecular weight of 737.91 g/mol, XLogP of 14.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118330758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).