N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline

C72H68B2N2 — CID 155655830

IUPACN,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(N6c7ccccc7C(C)(C)c7ccccc76)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C72H68B2N2/c1-69(2,3)49-33-41-53(42-34-49)75(54-43-35-50(36-44-54)70(4,5)6)55-45-37-51(38-46-55)73-63-27-15-9-21-57(63)72(58-22-10-16-28-64(58)73)59-23-11-17-29-65(59)74(66-30-18-12-24-60(66)72)52-39-47-56(48-40-52)76-67-31-19-13-25-61(67)71(7,8)62-26-14-20-32-68(62)76/h9-48,57,59,63,65H,1-8H3
InChIKeyGPTXJIGPKIYBHO-UHFFFAOYSA-N
MW982.97 g/mol
LogP15.62
Rot. Bonds6

About N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline

N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline (PubChem CID 155655830) has the molecular formula C72H68B2N2 and a molecular weight of 982.97 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline
PubChem CID155655830
Molecular FormulaC72H68B2N2
Molecular Weight982.97 g/mol
Exact Mass982.56
IUPAC NameN,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(N6c7ccccc7C(C)(C)c7ccccc76)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C72H68B2N2/c1-69(2,3)49-33-41-53(42-34-49)75(54-43-35-50(36-44-54)70(4,5)6)55-45-37-51(38-46-55)73-63-27-15-9-21-57(63)72(58-22-10-16-28-64(58)73)59-23-11-17-29-65(59)74(66-30-18-12-24-60(66)72)52-39-47-56(48-40-52)76-67-31-19-13-25-61(67)71(7,8)62-26-14-20-32-68(62)76/h9-48,57,59,63,65H,1-8H3
InChIKeyGPTXJIGPKIYBHO-UHFFFAOYSA-N
XLogP15.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.97
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline (CID 155655830) is N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline is CC(C)(C)c1ccc(N(c2ccc(B3c4ccccc4C4(c5ccccc5B(c5ccc(N6c7ccccc7C(C)(C)c7ccccc76)cc5)C5C=CC=CC54)C4C=CC=CC34)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline?
The InChIKey is GPTXJIGPKIYBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H68B2N2/c1-69(2,3)49-33-41-53(42-34-49)75(54-43-35-50(36-44-54)70(4,5)6)55-45-37-51(38-46-55)73-63-27-15-9-21-57(63)72(58-22-10-16-28-64(58)73)59-23-11-17-29-65(59)74(66-30-18-12-24-60(66)72)52-39-47-56(48-40-52)76-67-31-19-13-25-61(67)71(7,8)62-26-14-20-32-68(62)76/h9-48,57,59,63,65H,1-8H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline?
N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline has a molecular weight of 982.97 g/mol, XLogP of 15.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-4-[5-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10'-spirobi[4a,10a-dihydrobenzo[b][1]benzoborinine]-5'-yl]aniline is sourced from PubChem (CID 155655830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).