N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine

C77H80BN3S — CID 174126283

About N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine

N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine (PubChem CID 174126283) has the molecular formula C77H80BN3S and a molecular weight of 1090.39 g/mol. Its IUPAC name is N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine
• PubChem CID: 174126283
• Molecular Formula: C77H80BN3S
• Molecular Weight: 1090.39 g/mol
• Exact Mass: 1089.62
• IUPAC Name: N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine
• SMILES: Cc1cc2c(cc1N1c3cc(N(c4cccc(C(C)(C)C)c4)c4cccc(C(C)(C)C)c4)ccc3B3c4c(cc5ccccc5c41)-c1c(ccc4c1sc1ccccc14)N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C77H80BN3S/c1-47-40-60-62(77(14,15)39-38-75(60,10)11)46-65(47)80-66-45-53(79(51-25-20-23-49(42-51)72(2,3)4)52-26-21-24-50(43-52)73(5,6)7)31-34-63(66)78-69-58(41-48-22-16-17-27-55(48)70(69)80)68-64(35-32-57-56-28-18-19-29-67(56)82-71(57)68)81(78)54-30-33-59-61(44-54)76(12,13)37-36-74(59,8)9/h16-35,40-46H,36-39H2,1-15H3
• InChIKey: SLWAFLDIEIMMOL-UHFFFAOYSA-N
• XLogP: 20.99
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.39
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine?

The IUPAC name of N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine (CID 174126283) is N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine.

What is the SMILES notation for N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine?

The canonical SMILES for N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine is Cc1cc2c(cc1N1c3cc(N(c4cccc(C(C)(C)C)c4)c4cccc(C(C)(C)C)c4)ccc3B3c4c(cc5ccccc5c41)-c1c(ccc4c1sc1ccccc14)N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine?

The InChIKey is SLWAFLDIEIMMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H80BN3S/c1-47-40-60-62(77(14,15)39-38-75(60,10)11)46-65(47)80-66-45-53(79(51-25-20-23-49(42-51)72(2,3)4)52-26-21-24-50(43-52)73(5,6)7)31-34-63(66)78-69-58(41-48-22-16-17-27-55(48)70(69)80)68-64(35-32-57-56-28-18-19-29-67(56)82-71(57)68)81(78)54-30-33-59-61(44-54)76(12,13)37-36-74(59,8)9/h16-35,40-46H,36-39H2,1-15H3.

What are the key properties of N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine?

N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine has a molecular weight of 1090.39 g/mol, XLogP of 20.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-tert-butylphenyl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.010,15.018,30.019,27.021,26]dotriaconta-2(7),3,5,9(32),10,12,14,16,18(30),19(27),21,23,25,28-tetradecaen-5-amine is sourced from PubChem (CID 174126283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).