N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine

C66H46N6 — CID 87414542

IUPACN-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine
SMILESCc1ccccc1N(c1ccncc1)c1ccc(-n2c3ccccc3c3c4ccccc4c4c(c5ccccc5c5c6ccccc6n(-c6ccc(N(c7ccncc7)c7ccccc7C)cc6)c54)c32)cc1
InChIInChI=1S/C66H46N6/c1-43-15-3-11-23-57(43)69(49-35-39-67-40-36-49)45-27-31-47(32-28-45)71-59-25-13-9-21-55(59)61-51-17-5-8-20-54(51)64-63(65(61)71)53-19-7-6-18-52(53)62-56-22-10-14-26-60(56)72(66(62)64)48-33-29-46(30-34-48)70(50-37-41-68-42-38-50)58-24-12-4-16-44(58)2/h3-42H,1-2H3
InChIKeyRXJBGYSFLPJCDU-UHFFFAOYSA-N
MW923.14 g/mol
LogP17.69
Rot. Bonds8

About N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine

N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine (PubChem CID 87414542) has the molecular formula C66H46N6 and a molecular weight of 923.14 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine
PubChem CID87414542
Molecular FormulaC66H46N6
Molecular Weight923.14 g/mol
Exact Mass922.38
IUPAC NameN-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine
SMILESCc1ccccc1N(c1ccncc1)c1ccc(-n2c3ccccc3c3c4ccccc4c4c(c5ccccc5c5c6ccccc6n(-c6ccc(N(c7ccncc7)c7ccccc7C)cc6)c54)c32)cc1
InChIInChI=1S/C66H46N6/c1-43-15-3-11-23-57(43)69(49-35-39-67-40-36-49)45-27-31-47(32-28-45)71-59-25-13-9-21-55(59)61-51-17-5-8-20-54(51)64-63(65(61)71)53-19-7-6-18-52(53)62-56-22-10-14-26-60(56)72(66(62)64)48-33-29-46(30-34-48)70(50-37-41-68-42-38-50)58-24-12-4-16-44(58)2/h3-42H,1-2H3
InChIKeyRXJBGYSFLPJCDU-UHFFFAOYSA-N
XLogP17.69
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.14
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine?
The IUPAC name of N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine (CID 87414542) is N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine.
What is the SMILES notation for N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine?
The canonical SMILES for N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine is Cc1ccccc1N(c1ccncc1)c1ccc(-n2c3ccccc3c3c4ccccc4c4c(c5ccccc5c5c6ccccc6n(-c6ccc(N(c7ccncc7)c7ccccc7C)cc6)c54)c32)cc1.
What is the InChIKey of N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine?
The InChIKey is RXJBGYSFLPJCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N6/c1-43-15-3-11-23-57(43)69(49-35-39-67-40-36-49)45-27-31-47(32-28-45)71-59-25-13-9-21-55(59)61-51-17-5-8-20-54(51)64-63(65(61)71)53-19-7-6-18-52(53)62-56-22-10-14-26-60(56)72(66(62)64)48-33-29-46(30-34-48)70(50-37-41-68-42-38-50)58-24-12-4-16-44(58)2/h3-42H,1-2H3.
What are the key properties of N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine?
N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine has a molecular weight of 923.14 g/mol, XLogP of 17.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N-[4-[19-[4-(2-methyl-N-pyridin-4-ylanilino)phenyl]-3,19-diazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27,29,31-pentadecaen-3-yl]phenyl]pyridin-4-amine is sourced from PubChem (CID 87414542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).