26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine

C66H41N3 — CID 156630042

About 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine

26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine (PubChem CID 156630042) has the molecular formula C66H41N3 and a molecular weight of 876.08 g/mol. Its IUPAC name is 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine.

Molecular Properties

• Compound Name: 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine
• PubChem CID: 156630042
• Molecular Formula: C66H41N3
• Molecular Weight: 876.08 g/mol
• Exact Mass: 875.33
• IUPAC Name: 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine
• SMILES: [C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc7c8ccc(C(C)(C)C)c9cccc(c%10ccc(c5c(-c5ccccc5)c4c4cccc2c43)c6c%107)c98)cc1
• InChI: InChI=1S/C66H41N3/c1-66(2,3)54-36-34-45-47-31-33-53-61-52(32-30-46(60(47)61)44-18-12-19-48(54)58(44)45)64-56(38-14-8-6-9-15-38)62-50-21-13-20-49-55(37-35-51(59(49)50)63(62)57(65(53)64)39-16-10-7-11-17-39)69(42-26-22-40(67-4)23-27-42)43-28-24-41(68-5)25-29-43/h6-37H,1-3H3
• InChIKey: RWNQQCYPCKOLIH-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 11.96 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.08
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine?

The IUPAC name of 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine (CID 156630042) is 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine.

What is the SMILES notation for 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine?

The canonical SMILES for 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine is [C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc7c8ccc(C(C)(C)C)c9cccc(c%10ccc(c5c(-c5ccccc5)c4c4cccc2c43)c6c%107)c98)cc1.

What is the InChIKey of 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine?

The InChIKey is RWNQQCYPCKOLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N3/c1-66(2,3)54-36-34-45-47-31-33-53-61-52(32-30-46(60(47)61)44-18-12-19-48(54)58(44)45)64-56(38-14-8-6-9-15-38)62-50-21-13-20-49-55(37-35-51(59(49)50)63(62)57(65(53)64)39-16-10-7-11-17-39)69(42-26-22-40(67-4)23-27-42)43-28-24-41(68-5)25-29-43/h6-37H,1-3H3.

What are the key properties of 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine?

26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine has a molecular weight of 876.08 g/mol, XLogP of 19.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-N,N-bis(4-isocyanophenyl)-3,15-diphenyldecacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21(35),22,24,26,28,30-octadecaen-8-amine is sourced from PubChem (CID 156630042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).