N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline

C61H48B2N2 — CID 155655852

IUPACN,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline
SMILESC1=CC2B(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3C3(c4ccccc4B(c4ccc(N(c5ccccc5)c5ccccc5)cc4)C4C=CC=CC43)C2C=C1
InChIInChI=1S/C61H48B2N2/c1-5-21-47(22-6-1)64(48-23-7-2-8-24-48)51-41-37-45(38-42-51)62-57-33-17-13-29-53(57)61(54-30-14-18-34-58(54)62)55-31-15-19-35-59(55)63(60-36-20-16-32-56(60)61)46-39-43-52(44-40-46)65(49-25-9-3-10-26-49)50-27-11-4-12-28-50/h1-44,53,55,57,59H
InChIKeyACQSOQGEZCINBQ-UHFFFAOYSA-N
MW830.69 g/mol
LogP12.38
Rot. Bonds8

About N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline

N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline (PubChem CID 155655852) has the molecular formula C61H48B2N2 and a molecular weight of 830.69 g/mol. Its IUPAC name is N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline
PubChem CID155655852
Molecular FormulaC61H48B2N2
Molecular Weight830.69 g/mol
Exact Mass830.40
IUPAC NameN,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline
SMILESC1=CC2B(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3C3(c4ccccc4B(c4ccc(N(c5ccccc5)c5ccccc5)cc4)C4C=CC=CC43)C2C=C1
InChIInChI=1S/C61H48B2N2/c1-5-21-47(22-6-1)64(48-23-7-2-8-24-48)51-41-37-45(38-42-51)62-57-33-17-13-29-53(57)61(54-30-14-18-34-58(54)62)55-31-15-19-35-59(55)63(60-36-20-16-32-56(60)61)46-39-43-52(44-40-46)65(49-25-9-3-10-26-49)50-27-11-4-12-28-50/h1-44,53,55,57,59H
InChIKeyACQSOQGEZCINBQ-UHFFFAOYSA-N
XLogP12.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.69
LogP ≤ 512.38
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 N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline (CID 155655852) is N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline is C1=CC2B(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3C3(c4ccccc4B(c4ccc(N(c5ccccc5)c5ccccc5)cc4)C4C=CC=CC43)C2C=C1.
What is the InChIKey of N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline?
The InChIKey is ACQSOQGEZCINBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48B2N2/c1-5-21-47(22-6-1)64(48-23-7-2-8-24-48)51-41-37-45(38-42-51)62-57-33-17-13-29-53(57)61(54-30-14-18-34-58(54)62)55-31-15-19-35-59(55)63(60-36-20-16-32-56(60)61)46-39-43-52(44-40-46)65(49-25-9-3-10-26-49)50-27-11-4-12-28-50/h1-44,53,55,57,59H.
What are the key properties of N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline?
N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline has a molecular weight of 830.69 g/mol, XLogP of 12.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[5'-[4-(N-phenylanilino)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5-yl]aniline is sourced from PubChem (CID 155655852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).