[6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate

C63H55ClN4O2 — CID 135823148

About [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate

[6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate (PubChem CID 135823148) has the molecular formula C63H55ClN4O2 and a molecular weight of 935.61 g/mol. Its IUPAC name is [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate.

Molecular Properties

• Compound Name: [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
• PubChem CID: 135823148
• Molecular Formula: C63H55ClN4O2
• Molecular Weight: 935.61 g/mol
• Exact Mass: 934.40
• IUPAC Name: [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
• SMILES: CC(C)(C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(C)(C)C)cc3)=c3/cc/c([nH]3)=c3/c4c(c(-c5ccccc5)c5cc(C(C)(C)C)ccc35)C(OC(=O)c3ccccc3)=C(N=4)c3cc(Cl)c2[nH]3)cc1
• InChI: InChI=1S/C63H55ClN4O2/c1-61(2,3)40-24-20-37(21-25-40)52-46-30-32-48(65-46)53(38-22-26-41(27-23-38)62(4,5)6)56-45(64)35-50(67-56)57-59(70-60(69)39-18-14-11-15-19-39)55-51(36-16-12-10-13-17-36)44-34-42(63(7,8)9)28-29-43(44)54(58(55)68-57)49-33-31-47(52)66-49/h10-35,66-67H,1-9H3/b52-46-,52-47-,53-48-,54-49-,56-53-,57-50-
• InChIKey: RETNWYBOBFQLNN-NRZKIGEKSA-N
• XLogP: 14.29
• TPSA: 82.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.61
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate?

The IUPAC name of [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate (CID 135823148) is [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate.

What is the SMILES notation for [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate?

The canonical SMILES for [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate is CC(C)(C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(C)(C)C)cc3)=c3/cc/c([nH]3)=c3/c4c(c(-c5ccccc5)c5cc(C(C)(C)C)ccc35)C(OC(=O)c3ccccc3)=C(N=4)c3cc(Cl)c2[nH]3)cc1.

What is the InChIKey of [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate?

The InChIKey is RETNWYBOBFQLNN-NRZKIGEKSA-N. The full InChI is InChI=1S/C63H55ClN4O2/c1-61(2,3)40-24-20-37(21-25-40)52-46-30-32-48(65-46)53(38-22-26-41(27-23-38)62(4,5)6)56-45(64)35-50(67-56)57-59(70-60(69)39-18-14-11-15-19-39)55-51(36-16-12-10-13-17-36)44-34-42(63(7,8)9)28-29-43(44)54(58(55)68-57)49-33-31-47(52)66-49/h10-35,66-67H,1-9H3/b52-46-,52-47-,53-48-,54-49-,56-53-,57-50-.

What are the key properties of [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate?

[6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate has a molecular weight of 935.61 g/mol, XLogP of 14.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-tert-butyl-18,23-bis(4-tert-butylphenyl)-16-chloro-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate is sourced from PubChem (CID 135823148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).