N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline

C40H34N2 — CID 134407128

IUPACN-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline
SMILESCc1ccnc(-c2ccc(Nc3ccccc3-c3c(C(C)C)cc4cccc5c4c3-c3ccccc3C53CC3)cc2)c1
InChIInChI=1S/C40H34N2/c1-25(2)32-24-28-9-8-13-34-37(28)39(30-10-4-6-12-33(30)40(34)20-21-40)38(32)31-11-5-7-14-35(31)42-29-17-15-27(16-18-29)36-23-26(3)19-22-41-36/h4-19,22-25,42H,20-21H2,1-3H3
InChIKeyBTHIPPHQXJYOOG-UHFFFAOYSA-N
MW542.73 g/mol
LogP10.80
Rot. Bonds5

About N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline

N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline (PubChem CID 134407128) has the molecular formula C40H34N2 and a molecular weight of 542.73 g/mol. Its IUPAC name is N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline.

Molecular Properties

Compound NameN-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline
PubChem CID134407128
Molecular FormulaC40H34N2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC NameN-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline
SMILESCc1ccnc(-c2ccc(Nc3ccccc3-c3c(C(C)C)cc4cccc5c4c3-c3ccccc3C53CC3)cc2)c1
InChIInChI=1S/C40H34N2/c1-25(2)32-24-28-9-8-13-34-37(28)39(30-10-4-6-12-33(30)40(34)20-21-40)38(32)31-11-5-7-14-35(31)42-29-17-15-27(16-18-29)36-23-26(3)19-22-41-36/h4-19,22-25,42H,20-21H2,1-3H3
InChIKeyBTHIPPHQXJYOOG-UHFFFAOYSA-N
XLogP10.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline?
The IUPAC name of N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline (CID 134407128) is N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline.
What is the SMILES notation for N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline?
The canonical SMILES for N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline is Cc1ccnc(-c2ccc(Nc3ccccc3-c3c(C(C)C)cc4cccc5c4c3-c3ccccc3C53CC3)cc2)c1.
What is the InChIKey of N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline?
The InChIKey is BTHIPPHQXJYOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2/c1-25(2)32-24-28-9-8-13-34-37(28)39(30-10-4-6-12-33(30)40(34)20-21-40)38(32)31-11-5-7-14-35(31)42-29-17-15-27(16-18-29)36-23-26(3)19-22-41-36/h4-19,22-25,42H,20-21H2,1-3H3.
What are the key properties of N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline?
N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline has a molecular weight of 542.73 g/mol, XLogP of 10.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-2-pyridinyl)phenyl]-2-(2-propan-2-ylspiro[benzo[a]phenalene-7,1'-cyclopropane]-1-yl)aniline is sourced from PubChem (CID 134407128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).