9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole

C55H41BN2O3 — CID 163525211

IUPAC9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole
SMILESC1=CC2=C(CC1)Oc1ccccc1C21c2cccc3c2B2c4c(cccc41)Oc1c(-n4c5c(c6ccccc64)CCC=C5)cc(N4C5=C(CCC=C5)C5C=CCCC54)c(c12)O3
InChIInChI=1S/C55H41BN2O3/c1-7-23-40-32(15-1)33-16-2-8-24-41(33)57(40)44-31-45(58-42-25-9-3-17-34(42)35-18-4-10-26-43(35)58)54-52-53(44)60-48-29-13-21-38-50(48)56(52)51-39(22-14-30-49(51)61-54)55(38)36-19-5-11-27-46(36)59-47-28-12-6-20-37(47)55/h1,3,5-8,10-11,13-15,17,19-24,26-27,29-31,34,42H,2,4,9,12,16,18,25,28H2
InChIKeyDODUVWREXBIWPL-UHFFFAOYSA-N
MW788.76 g/mol
LogP10.72
Rot. Bonds2

About 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole

9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole (PubChem CID 163525211) has the molecular formula C55H41BN2O3 and a molecular weight of 788.76 g/mol. Its IUPAC name is 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole
PubChem CID163525211
Molecular FormulaC55H41BN2O3
Molecular Weight788.76 g/mol
Exact Mass788.32
IUPAC Name9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole
SMILESC1=CC2=C(CC1)Oc1ccccc1C21c2cccc3c2B2c4c(cccc41)Oc1c(-n4c5c(c6ccccc64)CCC=C5)cc(N4C5=C(CCC=C5)C5C=CCCC54)c(c12)O3
InChIInChI=1S/C55H41BN2O3/c1-7-23-40-32(15-1)33-16-2-8-24-41(33)57(40)44-31-45(58-42-25-9-3-17-34(42)35-18-4-10-26-43(35)58)54-52-53(44)60-48-29-13-21-38-50(48)56(52)51-39(22-14-30-49(51)61-54)55(38)36-19-5-11-27-46(36)59-47-28-12-6-20-37(47)55/h1,3,5-8,10-11,13-15,17,19-24,26-27,29-31,34,42H,2,4,9,12,16,18,25,28H2
InChIKeyDODUVWREXBIWPL-UHFFFAOYSA-N
XLogP10.72
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.76
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole?
The IUPAC name of 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole (CID 163525211) is 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole.
What is the SMILES notation for 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole?
The canonical SMILES for 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole is C1=CC2=C(CC1)Oc1ccccc1C21c2cccc3c2B2c4c(cccc41)Oc1c(-n4c5c(c6ccccc64)CCC=C5)cc(N4C5=C(CCC=C5)C5C=CCCC54)c(c12)O3.
What is the InChIKey of 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole?
The InChIKey is DODUVWREXBIWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41BN2O3/c1-7-23-40-32(15-1)33-16-2-8-24-41(33)57(40)44-31-45(58-42-25-9-3-17-34(42)35-18-4-10-26-43(35)58)54-52-53(44)60-48-29-13-21-38-50(48)56(52)51-39(22-14-30-49(51)61-54)55(38)36-19-5-11-27-46(36)59-47-28-12-6-20-37(47)55/h1,3,5-8,10-11,13-15,17,19-24,26-27,29-31,34,42H,2,4,9,12,16,18,25,28H2.
What are the key properties of 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole?
9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole has a molecular weight of 788.76 g/mol, XLogP of 10.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[12'-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)spiro[3,4-dihydroxanthene-9,22'-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]-10'-yl]-3,4-dihydrocarbazole is sourced from PubChem (CID 163525211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).