9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine

C69H55N3 — CID 144856375

IUPAC9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine
SMILESCc1ccccc1Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1.NCc1cccc(-c2cccc(C3Nc4ccccc4C(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)N3)c2)c1
InChIInChI=1S/C41H33N3.C28H22/c42-26-27-9-7-11-30(23-27)31-12-8-13-33(24-31)41-43-39-18-6-5-17-37(39)40(44-41)29-21-19-28(20-22-29)38-25-32-10-1-2-14-34(32)35-15-3-4-16-36(35)38;1-20-8-2-3-9-23(20)18-21-14-16-22(17-15-21)28-19-24-10-4-5-11-25(24)26-12-6-7-13-27(26)28/h1-25,40-41,43-44H,26,42H2;2-17,19H,18H2,1H3
InChIKeyFBAHEGXBPLUHMF-UHFFFAOYSA-N
MW926.22 g/mol
LogP17.15
Rot. Bonds8

About 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine

9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine (PubChem CID 144856375) has the molecular formula C69H55N3 and a molecular weight of 926.22 g/mol. Its IUPAC name is 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine.

Molecular Properties

Compound Name9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine
PubChem CID144856375
Molecular FormulaC69H55N3
Molecular Weight926.22 g/mol
Exact Mass925.44
IUPAC Name9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine
SMILESCc1ccccc1Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1.NCc1cccc(-c2cccc(C3Nc4ccccc4C(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)N3)c2)c1
InChIInChI=1S/C41H33N3.C28H22/c42-26-27-9-7-11-30(23-27)31-12-8-13-33(24-31)41-43-39-18-6-5-17-37(39)40(44-41)29-21-19-28(20-22-29)38-25-32-10-1-2-14-34(32)35-15-3-4-16-36(35)38;1-20-8-2-3-9-23(20)18-21-14-16-22(17-15-21)28-19-24-10-4-5-11-25(24)26-12-6-7-13-27(26)28/h1-25,40-41,43-44H,26,42H2;2-17,19H,18H2,1H3
InChIKeyFBAHEGXBPLUHMF-UHFFFAOYSA-N
XLogP17.15
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.22
LogP ≤ 517.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine
CID 144856597
[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine
CID 142555574
2-[3-(9,9-dimethylxanthen-1-yl)phenyl]-4-naphthalen-1-yl-1,2,3,4-tetrahydroquinazoline
CID 166908910
10-phenyl-18'-[3-[3-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]spiro[acridine-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]
CID 134303840
(2R,4S)-2-(4-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 129404319
(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 129404329
buta-1,3-diene;4-(7-phenylnaphthalen-2-yl)-2-[4-[4-(7-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]-1,2,3,4-tetrahydroquinazoline
CID 144856519
[3-(4-methylphenyl)phenyl]methanamine
CID 1392243
6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119
[3-(2,4,5-trimethylphenyl)phenyl]methanamine
CID 64985236
1-methyl-3-phenylbenzene;2-[1-(4-methylphenyl)naphthalen-2-yl]phenanthrene;phenylmethanamine
CID 142592974
hydrazine;9-[1-phenanthren-9-yl-5-[2-(3-phenylphenyl)ethyl]-9H-fluoren-3-yl]phenanthrene;toluene
CID 142343119

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine?
The IUPAC name of 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine (CID 144856375) is 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine.
What is the SMILES notation for 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine?
The canonical SMILES for 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine is Cc1ccccc1Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1.NCc1cccc(-c2cccc(C3Nc4ccccc4C(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)N3)c2)c1.
What is the InChIKey of 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine?
The InChIKey is FBAHEGXBPLUHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3.C28H22/c42-26-27-9-7-11-30(23-27)31-12-8-13-33(24-31)41-43-39-18-6-5-17-37(39)40(44-41)29-21-19-28(20-22-29)38-25-32-10-1-2-14-34(32)35-15-3-4-16-36(35)38;1-20-8-2-3-9-23(20)18-21-14-16-22(17-15-21)28-19-24-10-4-5-11-25(24)26-12-6-7-13-27(26)28/h1-25,40-41,43-44H,26,42H2;2-17,19H,18H2,1H3.
What are the key properties of 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine?
9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine has a molecular weight of 926.22 g/mol, XLogP of 17.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(2-methylphenyl)methyl]phenyl]phenanthrene;[3-[3-[4-(4-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanamine is sourced from PubChem (CID 144856375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).