cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene

C52H45N5 — CID 142621825

IUPACcyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene
SMILESCc1ccccc1.NCC1=CCCC=C1.[H]/N=C(\N)c1cccc(-c2cccc3nccc(-c4ccc5c(c4)c4ccc6ccccc6c4n5-c4ccccc4)c23)c1
InChIInChI=1S/C38H26N4.C7H11N.C7H8/c39-38(40)27-10-6-9-25(22-27)29-14-7-15-34-36(29)30(20-21-41-34)26-17-19-35-33(23-26)32-18-16-24-8-4-5-13-31(24)37(32)42(35)28-11-2-1-3-12-28;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-23H,(H3,39,40);2,4-5H,1,3,6,8H2;2-6H,1H3
InChIKeyGCMOUOAUIVDTAK-UHFFFAOYSA-N
MW739.97 g/mol
LogP12.32
Rot. Bonds5

About cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene

cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene (PubChem CID 142621825) has the molecular formula C52H45N5 and a molecular weight of 739.97 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene
PubChem CID142621825
Molecular FormulaC52H45N5
Molecular Weight739.97 g/mol
Exact Mass739.37
IUPAC Namecyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene
SMILESCc1ccccc1.NCC1=CCCC=C1.[H]/N=C(\N)c1cccc(-c2cccc3nccc(-c4ccc5c(c4)c4ccc6ccccc6c4n5-c4ccccc4)c23)c1
InChIInChI=1S/C38H26N4.C7H11N.C7H8/c39-38(40)27-10-6-9-25(22-27)29-14-7-15-34-36(29)30(20-21-41-34)26-17-19-35-33(23-26)32-18-16-24-8-4-5-13-31(24)37(32)42(35)28-11-2-1-3-12-28;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-23H,(H3,39,40);2,4-5H,1,3,6,8H2;2-6H,1H3
InChIKeyGCMOUOAUIVDTAK-UHFFFAOYSA-N
XLogP12.32
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.97
LogP ≤ 512.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene (CID 142621825) is cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene is Cc1ccccc1.NCC1=CCCC=C1.[H]/N=C(\N)c1cccc(-c2cccc3nccc(-c4ccc5c(c4)c4ccc6ccccc6c4n5-c4ccccc4)c23)c1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene?
The InChIKey is GCMOUOAUIVDTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4.C7H11N.C7H8/c39-38(40)27-10-6-9-25(22-27)29-14-7-15-34-36(29)30(20-21-41-34)26-17-19-35-33(23-26)32-18-16-24-8-4-5-13-31(24)37(32)42(35)28-11-2-1-3-12-28;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-23H,(H3,39,40);2,4-5H,1,3,6,8H2;2-6H,1H3.
What are the key properties of cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene?
cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene has a molecular weight of 739.97 g/mol, XLogP of 12.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethanamine;3-[4-(11-phenylbenzo[a]carbazol-8-yl)quinolin-5-yl]benzenecarboximidamide;toluene is sourced from PubChem (CID 142621825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).