6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine

C49H36N4 — CID 88861153

IUPAC6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine
SMILESC=C(/C=C\C(=C/C)c1ccccc1)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)n1
InChIInChI=1S/C49H36N4/c1-3-35(36-15-6-4-7-16-36)26-25-34(2)52(40-30-27-38(28-31-40)37-17-8-5-9-18-37)48-24-14-21-44(50-48)39-29-32-42-43(33-39)41-19-10-12-22-46(41)53-47-23-13-11-20-45(47)51-49(42)53/h3-33H,2H2,1H3/b26-25-,35-3+
InChIKeyRBSBIYYXOGMHNM-XPZHEJOJSA-N
MW680.86 g/mol
LogP12.83
Rot. Bonds8

About 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine

6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine (PubChem CID 88861153) has the molecular formula C49H36N4 and a molecular weight of 680.86 g/mol. Its IUPAC name is 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine
PubChem CID88861153
Molecular FormulaC49H36N4
Molecular Weight680.86 g/mol
Exact Mass680.29
IUPAC Name6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine
SMILESC=C(/C=C\C(=C/C)c1ccccc1)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)n1
InChIInChI=1S/C49H36N4/c1-3-35(36-15-6-4-7-16-36)26-25-34(2)52(40-30-27-38(28-31-40)37-17-8-5-9-18-37)48-24-14-21-44(50-48)39-29-32-42-43(33-39)41-19-10-12-22-46(41)53-47-23-13-11-20-45(47)51-49(42)53/h3-33H,2H2,1H3/b26-25-,35-3+
InChIKeyRBSBIYYXOGMHNM-XPZHEJOJSA-N
XLogP12.83
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine with MolForge

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Related Compounds

N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 58037906
5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 89441508
5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037642
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 129162620
13-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670
5-[3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037629
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
10-naphthalen-2-yl-5-(6-pyridin-2-yl-2-pyridinyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 58037667
10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038256
14-[4-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508186
N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 76816177
5-pyren-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58038275

Frequently Asked Questions

What is the IUPAC name of 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine?
The IUPAC name of 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine (CID 88861153) is 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine.
What is the SMILES notation for 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine?
The canonical SMILES for 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine is C=C(/C=C\C(=C/C)c1ccccc1)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)n1.
What is the InChIKey of 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine?
The InChIKey is RBSBIYYXOGMHNM-XPZHEJOJSA-N. The full InChI is InChI=1S/C49H36N4/c1-3-35(36-15-6-4-7-16-36)26-25-34(2)52(40-30-27-38(28-31-40)37-17-8-5-9-18-37)48-24-14-21-44(50-48)39-29-32-42-43(33-39)41-19-10-12-22-46(41)53-47-23-13-11-20-45(47)51-49(42)53/h3-33H,2H2,1H3/b26-25-,35-3+.
What are the key properties of 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine?
6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine has a molecular weight of 680.86 g/mol, XLogP of 12.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-N-[(3Z,5E)-5-phenylhepta-1,3,5-trien-2-yl]-N-(4-phenylphenyl)pyridin-2-amine is sourced from PubChem (CID 88861153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).