N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine

C44H33N3 — CID 176881291

IUPACN-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine
SMILESCC(C)(C)c1ccc2ccc3c(N(n4c5ccccc5c5ccccc54)n4c5ccccc5c5ccccc54)ccc4ccc1c2c43
InChIInChI=1S/C44H33N3/c1-44(2,3)36-26-22-28-21-25-35-41(27-23-29-20-24-34(36)42(28)43(29)35)47(45-37-16-8-4-12-30(37)31-13-5-9-17-38(31)45)46-39-18-10-6-14-32(39)33-15-7-11-19-40(33)46/h4-27H,1-3H3
InChIKeyRNLMMSRLDWYLDO-UHFFFAOYSA-N
MW603.77 g/mol
LogP11.83
Rot. Bonds3

About N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine

N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine (PubChem CID 176881291) has the molecular formula C44H33N3 and a molecular weight of 603.77 g/mol. Its IUPAC name is N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine.

Molecular Properties

Compound NameN-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine
PubChem CID176881291
Molecular FormulaC44H33N3
Molecular Weight603.77 g/mol
Exact Mass603.27
IUPAC NameN-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine
SMILESCC(C)(C)c1ccc2ccc3c(N(n4c5ccccc5c5ccccc54)n4c5ccccc5c5ccccc54)ccc4ccc1c2c43
InChIInChI=1S/C44H33N3/c1-44(2,3)36-26-22-28-21-25-35-41(27-23-29-20-24-34(36)42(28)43(29)35)47(45-37-16-8-4-12-30(37)31-13-5-9-17-38(31)45)46-39-18-10-6-14-32(39)33-15-7-11-19-40(33)46/h4-27H,1-3H3
InChIKeyRNLMMSRLDWYLDO-UHFFFAOYSA-N
XLogP11.83
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine with MolForge

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

Launch Full Analysis

Related Compounds

1,6-ditert-butylpyrene
CID 628771
N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine
CID 176881279
N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
CID 176881413
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine
CID 167415283
3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine
CID 176881179
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(2,5-ditert-butyl-4-phenylphenyl)pyren-1-amine
CID 167415070
6-carbazol-9-yl-N-[2,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167415497
1-N,1-N,6-N,6-N-tetramethylpyrene-1,6-diamine
CID 11369728
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167414871
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine?
The IUPAC name of N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine (CID 176881291) is N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine.
What is the SMILES notation for N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine?
The canonical SMILES for N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine is CC(C)(C)c1ccc2ccc3c(N(n4c5ccccc5c5ccccc54)n4c5ccccc5c5ccccc54)ccc4ccc1c2c43.
What is the InChIKey of N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine?
The InChIKey is RNLMMSRLDWYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3/c1-44(2,3)36-26-22-28-21-25-35-41(27-23-29-20-24-34(36)42(28)43(29)35)47(45-37-16-8-4-12-30(37)31-13-5-9-17-38(31)45)46-39-18-10-6-14-32(39)33-15-7-11-19-40(33)46/h4-27H,1-3H3.
What are the key properties of N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine?
N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine has a molecular weight of 603.77 g/mol, XLogP of 11.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine is sourced from PubChem (CID 176881291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).