4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene

C161H101N7 — CID 161228463

About 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene

4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene (PubChem CID 161228463) has the molecular formula C161H101N7 and a molecular weight of 2133.63 g/mol. Its IUPAC name is 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene.

Molecular Properties

• Compound Name: 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
• PubChem CID: 161228463
• Molecular Formula: C161H101N7
• Molecular Weight: 2133.63 g/mol
• Exact Mass: 2131.81
• IUPAC Name: 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6cccc7c6c6c8c(cc9ccccc9c8c8ccccc8c65)-c5ccccc5-7)cc4)cc3)cc21.c1ccc(-c2nc3ccccc3nc2-n2c3cccc4c3c3c5c(cc6ccccc6c5c5ccccc5c32)-c2ccccc2-4)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5cccc6c5c5c7c(cc8ccccc8c7c7ccccc7c54)-c4ccccc4-6)cc3)cc2)cc1
• InChI: InChI=1S/C63H42N2.C54H34N2.C44H25N3/c1-63(2)55-25-13-12-21-49(55)50-36-35-45(38-56(50)63)64(42-16-4-3-5-17-42)43-31-27-39(28-32-43)40-29-33-44(34-30-40)65-57-26-14-24-51-47-19-8-9-20-48(47)54-37-41-15-6-7-18-46(41)58-52-22-10-11-23-53(52)62(65)61(59(51)57)60(54)58;1-3-15-38(16-4-1)55(39-17-5-2-6-18-39)40-30-26-35(27-31-40)36-28-32-41(33-29-36)56-49-25-13-24-45-43-20-9-10-21-44(43)48-34-37-14-7-8-19-42(37)50-46-22-11-12-23-47(46)54(56)53(51(45)49)52(48)50;1-2-13-26(14-3-1)42-44(46-36-23-11-10-22-35(36)45-42)47-37-24-12-21-31-29-17-6-7-18-30(29)34-25-27-15-4-5-16-28(27)38-32-19-8-9-20-33(32)43(47)41(39(31)37)40(34)38/h3-38H,1-2H3;1-34H;1-25H
• InChIKey: UYKXRZNGDQETJZ-UHFFFAOYSA-N
• XLogP: 43.86
• TPSA: 47.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2133.63
LogP ≤ 5	43.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

The IUPAC name of 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene (CID 161228463) is 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene.

What is the SMILES notation for 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

The canonical SMILES for 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6cccc7c6c6c8c(cc9ccccc9c8c8ccccc8c65)-c5ccccc5-7)cc4)cc3)cc21.c1ccc(-c2nc3ccccc3nc2-n2c3cccc4c3c3c5c(cc6ccccc6c5c5ccccc5c32)-c2ccccc2-4)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5cccc6c5c5c7c(cc8ccccc8c7c7ccccc7c54)-c4ccccc4-6)cc3)cc2)cc1.

What is the InChIKey of 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

The InChIKey is UYKXRZNGDQETJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N2.C54H34N2.C44H25N3/c1-63(2)55-25-13-12-21-49(55)50-36-35-45(38-56(50)63)64(42-16-4-3-5-17-42)43-31-27-39(28-32-43)40-29-33-44(34-30-40)65-57-26-14-24-51-47-19-8-9-20-48(47)54-37-41-15-6-7-18-46(41)58-52-22-10-11-23-53(52)62(65)61(59(51)57)60(54)58;1-3-15-38(16-4-1)55(39-17-5-2-6-18-39)40-30-26-35(27-31-40)36-28-32-41(33-29-36)56-49-25-13-24-45-43-20-9-10-21-44(43)48-34-37-14-7-8-19-42(37)50-46-22-11-12-23-47(46)54(56)53(51(45)49)52(48)50;1-2-13-26(14-3-1)42-44(46-36-23-11-10-22-35(36)45-42)47-37-24-12-21-31-29-17-6-7-18-30(29)34-25-27-15-4-5-16-28(27)38-32-19-8-9-20-33(32)43(47)41(39(31)37)40(34)38/h3-38H,1-2H3;1-34H;1-25H.

What are the key properties of 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene has a molecular weight of 2133.63 g/mol, XLogP of 43.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaen-31-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;31-(3-phenylquinoxalin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene is sourced from PubChem (CID 161228463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).