4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile

C49H29N — CID 70847157

IUPAC4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C49H29N/c50-30-35-26-27-37(39-17-8-7-16-36(35)39)31-22-24-32(25-23-31)38-28-29-44-47-40(38)20-11-21-43(47)48-45(33-12-3-1-4-13-33)41-18-9-10-19-42(41)46(49(44)48)34-14-5-2-6-15-34/h1-29H
InChIKeyZMSOVVCFZMUZKS-UHFFFAOYSA-N
MW631.78 g/mol
LogP13.33
Rot. Bonds4

About 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile

4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile (PubChem CID 70847157) has the molecular formula C49H29N and a molecular weight of 631.78 g/mol. Its IUPAC name is 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
PubChem CID70847157
Molecular FormulaC49H29N
Molecular Weight631.78 g/mol
Exact Mass631.23
IUPAC Name4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C49H29N/c50-30-35-26-27-37(39-17-8-7-16-36(35)39)31-22-24-32(25-23-31)38-28-29-44-47-40(38)20-11-21-43(47)48-45(33-12-3-1-4-13-33)41-18-9-10-19-42(41)46(49(44)48)34-14-5-2-6-15-34/h1-29H
InChIKeyZMSOVVCFZMUZKS-UHFFFAOYSA-N
XLogP13.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
2-(9,10-diphenylanthracen-2-yl)-4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile
CID 146337711
4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile
CID 146337707
3,10-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene-19-carbonitrile
CID 20749544
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
7-(4-cyanophenyl)-8-fluoranthen-3-yl-10-phenylfluoranthene-3-carbonitrile
CID 166868408
4-(7,8,10-triphenylfluoranthen-2-yl)naphthalene-1-carbonitrile
CID 166868417
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
2-[2-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847250
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile
CID 165376112
3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
CID 166868366

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile (CID 70847157) is 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile?
The InChIKey is ZMSOVVCFZMUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N/c50-30-35-26-27-37(39-17-8-7-16-36(35)39)31-22-24-32(25-23-31)38-28-29-44-47-40(38)20-11-21-43(47)48-45(33-12-3-1-4-13-33)41-18-9-10-19-42(41)46(49(44)48)34-14-5-2-6-15-34/h1-29H.
What are the key properties of 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile?
4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile has a molecular weight of 631.78 g/mol, XLogP of 13.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 70847157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).