3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline

C61H41B2NO — CID 164766604

IUPAC3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(B4c5ccccc5C5(c6ccccc64)c4ccccc4B4c6ccccc6Oc6cccc5c64)cc3)c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C61H41B2NO/c1-3-18-42(19-4-1)44-22-15-24-48(40-44)64(49-25-16-23-45(41-49)43-20-5-2-6-21-43)47-38-36-46(37-39-47)62-54-30-10-7-26-50(54)61(51-27-8-11-31-55(51)62)52-28-9-12-32-56(52)63-57-33-13-14-34-58(57)65-59-35-17-29-53(61)60(59)63/h1-41H
InChIKeyMLUFFEYZFLHMAQ-UHFFFAOYSA-N
MW825.63 g/mol
LogP10.64
Rot. Bonds6

About 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline

3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline (PubChem CID 164766604) has the molecular formula C61H41B2NO and a molecular weight of 825.63 g/mol. Its IUPAC name is 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline.

Molecular Properties

Compound Name3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline
PubChem CID164766604
Molecular FormulaC61H41B2NO
Molecular Weight825.63 g/mol
Exact Mass825.34
IUPAC Name3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(B4c5ccccc5C5(c6ccccc64)c4ccccc4B4c6ccccc6Oc6cccc5c64)cc3)c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C61H41B2NO/c1-3-18-42(19-4-1)44-22-15-24-48(40-44)64(49-25-16-23-45(41-49)43-20-5-2-6-21-43)47-38-36-46(37-39-47)62-54-30-10-7-26-50(54)61(51-27-8-11-31-55(51)62)52-28-9-12-32-56(52)63-57-33-13-14-34-58(57)65-59-35-17-29-53(61)60(59)63/h1-41H
InChIKeyMLUFFEYZFLHMAQ-UHFFFAOYSA-N
XLogP10.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.63
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline with MolForge

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Related Compounds

N-phenyl-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)pyridin-4-amine
CID 164766573
N,N,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163467101
N,N,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 159029817
N-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-N-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
CID 156761547
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)benzene-1,3,5-triamine
CID 155654347
3-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)aniline
CID 167176728
N,14-diphenyl-N-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140856035
N-[4-(3-phenylphenyl)phenyl]-3-spiro[fluorene-9,9'-xanthene]-3-yl-N-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138476230
5-[2-(7'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 154590924
N-[4-(3-phenylphenyl)phenyl]-3-spiro[fluorene-9,9'-xanthene]-4-yl-N-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138477053
N-(3,4-diphenylphenyl)-N-(3-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2'-amine
CID 167177152
N-(4-phenylphenyl)-3-spiro[fluorene-9,9'-xanthene]-3-yl-N-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138476345

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline?
The IUPAC name of 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline (CID 164766604) is 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline.
What is the SMILES notation for 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline?
The canonical SMILES for 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(B4c5ccccc5C5(c6ccccc64)c4ccccc4B4c6ccccc6Oc6cccc5c64)cc3)c3cccc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline?
The InChIKey is MLUFFEYZFLHMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41B2NO/c1-3-18-42(19-4-1)44-22-15-24-48(40-44)64(49-25-16-23-45(41-49)43-20-5-2-6-21-43)47-38-36-46(37-39-47)62-54-30-10-7-26-50(54)61(51-27-8-11-31-55(51)62)52-28-9-12-32-56(52)63-57-33-13-14-34-58(57)65-59-35-17-29-53(61)60(59)63/h1-41H.
What are the key properties of 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline?
3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline has a molecular weight of 825.63 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(3-phenylphenyl)-N-(4-spiro[8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]-5'-ylphenyl)aniline is sourced from PubChem (CID 164766604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).