2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene

C62H64N4O2 — CID 162417804

IUPAC2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene
SMILESCCn1c2ccccc2c2c3c(ccc21)N=c1c(c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)Oc1c(ccc4c1c1ccccc1n4CC)N=2)O3
InChIInChI=1S/C62H64N4O2/c1-15-65-45-23-19-17-21-41(45)51-47(65)27-25-43-55(51)67-57-49(35-29-37(59(3,4)5)33-38(30-35)60(6,7)8)54-58(50(53(57)63-43)36-31-39(61(9,10)11)34-40(32-36)62(12,13)14)68-56-44(64-54)26-28-48-52(56)42-22-18-20-24-46(42)66(48)16-2/h17-34H,15-16H2,1-14H3
InChIKeyORBFZYQXJQBQIS-UHFFFAOYSA-N
MW897.22 g/mol
LogP16.58
Rot. Bonds4

About 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene

2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene (PubChem CID 162417804) has the molecular formula C62H64N4O2 and a molecular weight of 897.22 g/mol. Its IUPAC name is 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene.

Molecular Properties

Compound Name2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene
PubChem CID162417804
Molecular FormulaC62H64N4O2
Molecular Weight897.22 g/mol
Exact Mass896.50
IUPAC Name2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene
SMILESCCn1c2ccccc2c2c3c(ccc21)N=c1c(c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)Oc1c(ccc4c1c1ccccc1n4CC)N=2)O3
InChIInChI=1S/C62H64N4O2/c1-15-65-45-23-19-17-21-41(45)51-47(65)27-25-43-55(51)67-57-49(35-29-37(59(3,4)5)33-38(30-35)60(6,7)8)54-58(50(53(57)63-43)36-31-39(61(9,10)11)34-40(32-36)62(12,13)14)68-56-44(64-54)26-28-48-52(56)42-22-18-20-24-46(42)66(48)16-2/h17-34H,15-16H2,1-14H3
InChIKeyORBFZYQXJQBQIS-UHFFFAOYSA-N
XLogP16.58
TPSA53.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.22
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbazole Violet
CID 61387
C.I. Pigment Violet 23
CID 11845128
Bisgerayafoline C
CID 71725437
Chrestfoline C
CID 375157
2-N',2-N',6-N',6-N',11-pentaethylspiro[chromeno[4,3-b]indole-6,9'-xanthene]-2',6'-diamine
CID 371885
11-Benzyl-8-tert-butyl-3,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
CID 162657233
8-Tert-butyl-3,3-dimethyl-11-[(3-methylphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]pyrano[3,2-a]carbazole
CID 162659252
5-[(1-methoxy-3-methylcarbazol-9-yl)methyl]-3,3-dimethyl-11H-pyrano[3,2-a]carbazole
CID 14138123
11-[(1-methoxy-9H-carbazol-3-yl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
CID 14634648
4-Ethoxy-9-propan-2-ylcarbazol-3-amine
CID 11140136
8-Tert-butyl-3,3,5-trimethyl-11-[(4-methylphenyl)methyl]pyrano[3,2-a]carbazole
CID 162661588
8-Tert-butyl-11-[(4-methoxyphenyl)methyl]-3,3,5-trimethylpyrano[3,2-a]carbazole
CID 162663016

Frequently Asked Questions

What is the IUPAC name of 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?
The IUPAC name of 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene (CID 162417804) is 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene.
What is the SMILES notation for 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?
The canonical SMILES for 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene is CCn1c2ccccc2c2c3c(ccc21)N=c1c(c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)Oc1c(ccc4c1c1ccccc1n4CC)N=2)O3.
What is the InChIKey of 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?
The InChIKey is ORBFZYQXJQBQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N4O2/c1-15-65-45-23-19-17-21-41(45)51-47(65)27-25-43-55(51)67-57-49(35-29-37(59(3,4)5)33-38(30-35)60(6,7)8)54-58(50(53(57)63-43)36-31-39(61(9,10)11)34-40(32-36)62(12,13)14)68-56-44(64-54)26-28-48-52(56)42-22-18-20-24-46(42)66(48)16-2/h17-34H,15-16H2,1-14H3.
What are the key properties of 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?
2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene has a molecular weight of 897.22 g/mol, XLogP of 16.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-bis(3,5-ditert-butylphenyl)-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene is sourced from PubChem (CID 162417804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).