N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine

C74H74BN3S — CID 174126370

About N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine

N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine (PubChem CID 174126370) has the molecular formula C74H74BN3S and a molecular weight of 1048.31 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine
• PubChem CID: 174126370
• Molecular Formula: C74H74BN3S
• Molecular Weight: 1048.31 g/mol
• Exact Mass: 1047.57
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2c4c(cc5ccccc25)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(sc5ccccc25)B4N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C74H74BN3S/c1-70(2,3)49-27-32-52(33-28-49)76(53-34-29-50(30-35-53)71(4,5)6)54-37-40-63-59(45-54)66-56-24-18-17-23-48(56)43-64-67(66)75(78(63)55-36-38-60-61(46-55)74(12,13)42-41-73(60,10)11)69-68(57-25-19-20-26-65(57)79-69)77(64)62-39-31-51(72(7,8)9)44-58(62)47-21-15-14-16-22-47/h14-40,43-46H,41-42H2,1-13H3
• InChIKey: GEHQWTKZRSHDKQ-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.31
LogP ≤ 5	20.14
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(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine (CID 174126370) is N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2c4c(cc5ccccc25)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(sc5ccccc25)B4N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine?

The InChIKey is GEHQWTKZRSHDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74BN3S/c1-70(2,3)49-27-32-52(33-28-49)76(53-34-29-50(30-35-53)71(4,5)6)54-37-40-63-59(45-54)66-56-24-18-17-23-48(56)43-64-67(66)75(78(63)55-36-38-60-61(46-55)74(12,13)42-41-73(60,10)11)69-68(57-25-19-20-26-65(57)79-69)77(64)62-39-31-51(72(7,8)9)44-58(62)47-21-15-14-16-22-47/h14-40,43-46H,41-42H2,1-13H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine?

N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine has a molecular weight of 1048.31 g/mol, XLogP of 20.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19-thia-16,27-diaza-17-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1,3,5,7,9(28),10(15),11,13,18(26),20,22,24-dodecaen-12-amine is sourced from PubChem (CID 174126370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).