10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine

C63H48B2N2 — CID 161212753

IUPAC10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine
SMILESCC1c2ccccc2N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(-n6c7ccccc7c7ccccc76)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccccc21
InChIInChI=1S/C63H48B2N2/c1-42-47-18-2-14-30-59(47)66(60-31-15-3-19-48(42)60)45-38-34-43(35-39-45)64-55-26-10-6-22-51(55)63(52-23-7-11-27-56(52)64)53-24-8-12-28-57(53)65(58-29-13-9-25-54(58)63)44-36-40-46(41-37-44)67-61-32-16-4-20-49(61)50-21-5-17-33-62(50)67/h2-42,51,53,55,57H,1H3
InChIKeyKCVPPBQWAPIRLY-UHFFFAOYSA-N
MW854.72 g/mol
LogP12.47
Rot. Bonds4

About 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine

10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine (PubChem CID 161212753) has the molecular formula C63H48B2N2 and a molecular weight of 854.72 g/mol. Its IUPAC name is 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine.

Molecular Properties

Compound Name10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine
PubChem CID161212753
Molecular FormulaC63H48B2N2
Molecular Weight854.72 g/mol
Exact Mass854.40
IUPAC Name10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine
SMILESCC1c2ccccc2N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(-n6c7ccccc7c7ccccc76)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccccc21
InChIInChI=1S/C63H48B2N2/c1-42-47-18-2-14-30-59(47)66(60-31-15-3-19-48(42)60)45-38-34-43(35-39-45)64-55-26-10-6-22-51(55)63(52-23-7-11-27-56(52)64)53-24-8-12-28-57(53)65(58-29-13-9-25-54(58)63)44-36-40-46(41-37-44)67-61-32-16-4-20-49(61)50-21-5-17-33-62(50)67/h2-42,51,53,55,57H,1H3
InChIKeyKCVPPBQWAPIRLY-UHFFFAOYSA-N
XLogP12.47
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.72
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine?
The IUPAC name of 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine (CID 161212753) is 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine.
What is the SMILES notation for 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine?
The canonical SMILES for 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine is CC1c2ccccc2N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(-n6c7ccccc7c7ccccc76)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccccc21.
What is the InChIKey of 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine?
The InChIKey is KCVPPBQWAPIRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48B2N2/c1-42-47-18-2-14-30-59(47)66(60-31-15-3-19-48(42)60)45-38-34-43(35-39-45)64-55-26-10-6-22-51(55)63(52-23-7-11-27-56(52)64)53-24-8-12-28-57(53)65(58-29-13-9-25-54(58)63)44-36-40-46(41-37-44)67-61-32-16-4-20-49(61)50-21-5-17-33-62(50)67/h2-42,51,53,55,57H,1H3.
What are the key properties of 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine?
10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine has a molecular weight of 854.72 g/mol, XLogP of 12.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5'-(4-carbazol-9-ylphenyl)-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]phenyl]-9-methyl-9H-acridine is sourced from PubChem (CID 161212753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).