1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone

C30H29N3O2 — CID 163741356

IUPAC1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone
SMILESCNc1ccc(C2(c3ccc(NC)cc3)C=Cc3c(C(C)=O)cc4ccc(NC)cc4c3O2)cc1
InChIInChI=1S/C30H29N3O2/c1-19(34)27-17-20-5-10-25(33-4)18-28(20)29-26(27)15-16-30(35-29,21-6-11-23(31-2)12-7-21)22-8-13-24(32-3)14-9-22/h5-18,31-33H,1-4H3
InChIKeyLIAJWTZSUSPBDU-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.52
Rot. Bonds6

About 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone

1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone (PubChem CID 163741356) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone.

Molecular Properties

Compound Name1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone
PubChem CID163741356
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Name1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone
SMILESCNc1ccc(C2(c3ccc(NC)cc3)C=Cc3c(C(C)=O)cc4ccc(NC)cc4c3O2)cc1
InChIInChI=1S/C30H29N3O2/c1-19(34)27-17-20-5-10-25(33-4)18-28(20)29-26(27)15-16-30(35-29,21-6-11-23(31-2)12-7-21)22-8-13-24(32-3)14-9-22/h5-18,31-33H,1-4H3
InChIKeyLIAJWTZSUSPBDU-UHFFFAOYSA-N
XLogP6.52
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone?
The IUPAC name of 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone (CID 163741356) is 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone.
What is the SMILES notation for 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone?
The canonical SMILES for 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone is CNc1ccc(C2(c3ccc(NC)cc3)C=Cc3c(C(C)=O)cc4ccc(NC)cc4c3O2)cc1.
What is the InChIKey of 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone?
The InChIKey is LIAJWTZSUSPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-19(34)27-17-20-5-10-25(33-4)18-28(20)29-26(27)15-16-30(35-29,21-6-11-23(31-2)12-7-21)22-8-13-24(32-3)14-9-22/h5-18,31-33H,1-4H3.
What are the key properties of 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone?
1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone has a molecular weight of 463.58 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(methylamino)-2,2-bis[4-(methylamino)phenyl]benzo[h]chromen-5-yl]ethanone is sourced from PubChem (CID 163741356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).