N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine

C73H82BN3S — CID 167373388

About N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine

N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine (PubChem CID 167373388) has the molecular formula C73H82BN3S and a molecular weight of 1044.36 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine
• PubChem CID: 167373388
• Molecular Formula: C73H82BN3S
• Molecular Weight: 1044.36 g/mol
• Exact Mass: 1043.63
• IUPAC Name: N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C73H82BN3S/c1-45-38-61-64-62(39-45)77(50-27-30-54-56(41-50)71(11,12)35-33-69(54,7)8)65-52-43-57-58(73(15,16)37-36-72(57,13)14)44-63(52)78-66(65)74(64)59-31-28-51(75(47-20-18-17-19-21-47)48-24-22-46(23-25-48)67(2,3)4)42-60(59)76(61)49-26-29-53-55(40-49)70(9,10)34-32-68(53,5)6/h17-31,38-44H,32-37H2,1-16H3
• InChIKey: AZFJGLJWSDSDKW-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.36
LogP ≤ 5	19.11
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-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine?

The IUPAC name of N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine (CID 167373388) is N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine?

The InChIKey is AZFJGLJWSDSDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H82BN3S/c1-45-38-61-64-62(39-45)77(50-27-30-54-56(41-50)71(11,12)35-33-69(54,7)8)65-52-43-57-58(73(15,16)37-36-72(57,13)14)44-63(52)78-66(65)74(64)59-31-28-51(75(47-20-18-17-19-21-47)48-24-22-46(23-25-48)67(2,3)4)42-60(59)76(61)49-26-29-53-55(40-49)70(9,10)34-32-68(53,5)6/h17-31,38-44H,32-37H2,1-16H3.

What are the key properties of N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine?

N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine has a molecular weight of 1044.36 g/mol, XLogP of 19.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-N-phenyl-15,21-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine is sourced from PubChem (CID 167373388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).