25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene — IUPAC name, SMILES, InChIKey & properties

Name: 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (PubChem CID 167392948) has the molecular formula C76H80BN3O and a molecular weight of 1062.31 g/mol. Its IUPAC name is 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

Molecular Properties

Compound Name	25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
PubChem CID	167392948
Molecular Formula	C76H80BN3O
Molecular Weight	1062.31 g/mol
Exact Mass	1061.64
IUPAC Name	25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
SMILES	Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc4c(cc1B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1C4(C)C
InChI	InChI=1S/C76H80BN3O/c1-45-37-64-69-65(38-45)79(61-43-53-52(39-46(61)2)71(6,7)35-36-72(53,8)9)62-41-48(80-59-32-29-47(70(3,4)5)40-56(59)75(14)33-20-21-34-76(75,80)15)30-31-57(62)77(69)58-42-54-55(74(12,13)51-25-18-17-24-50(51)73(54,10)11)44-63(58)78(64)60-26-22-28-67-68(60)49-23-16-19-27-66(49)81-67/h16-19,22-32,37-44H,20-21,33-36H2,1-15H3
InChIKey	QQWLQLAUTQXEJQ-UHFFFAOYSA-N
XLogP	18.64
TPSA	22.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.31
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Analyze 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The IUPAC name of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (CID 167392948) is 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

What is the SMILES notation for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The canonical SMILES for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1cc4c(cc1B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The InChIKey is QQWLQLAUTQXEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H80BN3O/c1-45-37-64-69-65(38-45)79(61-43-53-52(39-46(61)2)71(6,7)35-36-72(53,8)9)62-41-48(80-59-32-29-47(70(3,4)5)40-56(59)75(14)33-20-21-34-76(75,80)15)30-31-57(62)77(69)58-42-54-55(74(12,13)51-25-18-17-24-50(51)73(54,10)11)44-63(58)78(64)60-26-22-28-67-68(60)49-23-16-19-27-66(49)81-67/h16-19,22-32,37-44H,20-21,33-36H2,1-15H3.

What are the key properties of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

Where does this data come from?

All data for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 167392948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).