20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene — IUPAC name, SMILES, InChIKey & properties

Name: 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 174007271) has the molecular formula C78H81BN4O and a molecular weight of 1101.34 g/mol. Its IUPAC name is 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

Compound Name	20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
PubChem CID	174007271
Molecular Formula	C78H81BN4O
Molecular Weight	1101.34 g/mol
Exact Mass	1100.65
IUPAC Name	20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
SMILES	C=CC1=C(/C=C(\C)C(C)(C)C)C2(C)CCCCC2(C)N1c1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc1-4
InChI	InChI=1S/C78H81BN4O/c1-15-59-55(42-47(2)72(3,4)5)75(11)38-20-23-41-78(75,14)83(59)50-45-63-69-64(46-50)81-70-53(68-71(81)51-26-16-18-29-54(51)74(68,9)10)28-24-30-58(70)79(69)57-36-35-49(44-62(57)80(63)61-31-25-33-66-67(61)52-27-17-19-32-65(52)84-66)82-60-37-34-48(73(6,7)8)43-56(60)76(12)39-21-22-40-77(76,82)13/h15-19,24-37,42-46H,1,20-23,38-41H2,2-14H3/b47-42+
InChIKey	DLKGLRNDEARDFY-OZTAUNDOSA-N
XLogP	19.08
TPSA	27.79 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Analyze 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene 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

Frequently Asked Questions

What is the IUPAC name of 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The IUPAC name of 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (CID 174007271) is 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

What is the SMILES notation for 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The canonical SMILES for 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is C=CC1=C(/C=C(\C)C(C)(C)C)C2(C)CCCCC2(C)N1c1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc1-4.

What is the InChIKey of 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The InChIKey is DLKGLRNDEARDFY-OZTAUNDOSA-N. The full InChI is InChI=1S/C78H81BN4O/c1-15-59-55(42-47(2)72(3,4)5)75(11)38-20-23-41-78(75,14)83(59)50-45-63-69-64(46-50)81-70-53(68-71(81)51-26-16-18-29-54(51)74(68,9)10)28-24-30-58(70)79(69)57-36-35-49(44-62(57)80(63)61-31-25-33-66-67(61)52-27-17-19-32-65(52)84-66)82-60-37-34-48(73(6,7)8)43-56(60)76(12)39-21-22-40-77(76,82)13/h15-19,24-37,42-46H,1,20-23,38-41H2,2-14H3/b47-42+.

What are the key properties of 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

Where does this data come from?

All data for 20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-1-yl-26-[2-ethenyl-3a,7a-dimethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]-4,5,6,7-tetrahydroindol-1-yl]-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 174007271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).