18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene

C72H81BN2S — CID 174132591

About 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene

18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene (PubChem CID 174132591) has the molecular formula C72H81BN2S and a molecular weight of 1017.33 g/mol. Its IUPAC name is 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene
• PubChem CID: 174132591
• Molecular Formula: C72H81BN2S
• Molecular Weight: 1017.33 g/mol
• Exact Mass: 1016.62
• IUPAC Name: 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)-c2cc(C(C)(C)C)cc4c2B(c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C72H81BN2S/c1-66(2,3)47-26-23-44(24-27-47)46-25-31-60-52(37-46)53-39-49(68(7,8)9)40-61-63(53)73(75(60)50-29-30-55-56(41-50)70(12,13)34-33-69(55,10)11)64-54-42-57-58(72(16,17)36-35-71(57,14)15)43-62(54)76-65(64)74(61)59-32-28-48(67(4,5)6)38-51(59)45-21-19-18-20-22-45/h18-32,37-43H,33-36H2,1-17H3
• InChIKey: UKYSTKWCIGFALX-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.33
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The IUPAC name of 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene (CID 174132591) is 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene.

What is the SMILES notation for 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The canonical SMILES for 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene is CC(C)(C)c1ccc(-c2ccc3c(c2)-c2cc(C(C)(C)C)cc4c2B(c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The InChIKey is UKYSTKWCIGFALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H81BN2S/c1-66(2,3)47-26-23-44(24-27-47)46-25-31-60-52(37-46)53-39-49(68(7,8)9)40-61-63(53)73(75(60)50-29-30-55-56(41-50)70(12,13)34-33-69(55,10)11)64-54-42-57-58(72(16,17)36-35-71(57,14)15)43-62(54)76-65(64)74(61)59-32-28-48(67(4,5)6)38-51(59)45-21-19-18-20-22-45/h18-32,37-43H,33-36H2,1-17H3.

What are the key properties of 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene has a molecular weight of 1017.33 g/mol, XLogP of 19.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene is sourced from PubChem (CID 174132591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).