3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile

C40H30N5O+ — CID 146704842

IUPAC3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile
SMILESN#Cc1cccc(C2NC(c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)NC(c3ccccc3)[NH2+]2)c1
InChIInChI=1S/C40H29N5O/c41-24-25-9-8-12-28(23-25)40-43-38(26-10-2-1-3-11-26)42-39(44-40)27-17-19-29(20-18-27)45-34-15-6-4-13-30(34)32-21-22-33-31-14-5-7-16-35(31)46-37(33)36(32)45/h1-23,38-40,42-44H/p+1
InChIKeyQXGZQNZEOUMKFM-UHFFFAOYSA-O
MW596.71 g/mol
LogP7.71
Rot. Bonds4

About 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile

3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile (PubChem CID 146704842) has the molecular formula C40H30N5O+ and a molecular weight of 596.71 g/mol. Its IUPAC name is 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile
PubChem CID146704842
Molecular FormulaC40H30N5O+
Molecular Weight596.71 g/mol
Exact Mass596.24
IUPAC Name3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile
SMILESN#Cc1cccc(C2NC(c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)NC(c3ccccc3)[NH2+]2)c1
InChIInChI=1S/C40H29N5O/c41-24-25-9-8-12-28(23-25)40-43-38(26-10-2-1-3-11-26)42-39(44-40)27-17-19-29(20-18-27)45-34-15-6-4-13-30(34)32-21-22-33-31-14-5-7-16-35(31)46-37(33)36(32)45/h1-23,38-40,42-44H/p+1
InChIKeyQXGZQNZEOUMKFM-UHFFFAOYSA-O
XLogP7.71
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
CID 145085605
11-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-15-phenyl-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 126678107
12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
CID 145085216
4-[4-(5-phenyl-18-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfanylbenzonitrile
CID 171844610
3-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 126591179
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
12-[6,10-bis([1]benzofuro[2,3-a]carbazol-12-yl)triphenylen-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 122548582
12-(4-bromophenyl)-[1]benzofuro[2,3-a]carbazole
CID 129291278
3-carbazol-9-yl-4-(12-phenyl-[1]benzofuro[2,3-a]carbazol-10-yl)benzonitrile
CID 126582401
12-dibenzofuran-4-yl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121369237
4-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzonitrile
CID 126627638
9-[6-[8-(4,6-diphenyl-1,3,5-triazinan-2-yl)dibenzofuran-1-yl]dibenzofuran-3-yl]carbazole
CID 163467703

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile?
The IUPAC name of 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile (CID 146704842) is 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile is N#Cc1cccc(C2NC(c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)NC(c3ccccc3)[NH2+]2)c1.
What is the InChIKey of 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile?
The InChIKey is QXGZQNZEOUMKFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H29N5O/c41-24-25-9-8-12-28(23-25)40-43-38(26-10-2-1-3-11-26)42-39(44-40)27-17-19-29(20-18-27)45-34-15-6-4-13-30(34)32-21-22-33-31-14-5-7-16-35(31)46-37(33)36(32)45/h1-23,38-40,42-44H/p+1.
What are the key properties of 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile?
3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile has a molecular weight of 596.71 g/mol, XLogP of 7.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile is sourced from PubChem (CID 146704842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).