heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile

C29H15N — CID 88894255

IUPACheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
SMILESN#Cc1ccc2c(ccc3c4cccc5c4c(cc23)-c2cc3ccccc3cc2-5)c1
InChIInChI=1S/C29H15N/c30-16-17-8-10-21-20(12-17)9-11-22-23-6-3-7-24-25-13-18-4-1-2-5-19(18)14-26(25)28(29(23)24)15-27(21)22/h1-15H
InChIKeyAURXHDKWKUKETK-UHFFFAOYSA-N
MW377.45 g/mol
LogP7.82
Rot. Bonds

About heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile

heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile (PubChem CID 88894255) has the molecular formula C29H15N and a molecular weight of 377.45 g/mol. Its IUPAC name is heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile.

Molecular Properties

Compound Nameheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
PubChem CID88894255
Molecular FormulaC29H15N
Molecular Weight377.45 g/mol
Exact Mass377.12
IUPAC Nameheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
SMILESN#Cc1ccc2c(ccc3c4cccc5c4c(cc23)-c2cc3ccccc3cc2-5)c1
InChIInChI=1S/C29H15N/c30-16-17-8-10-21-20(12-17)9-11-22-23-6-3-7-24-25-13-18-4-1-2-5-19(18)14-26(25)28(29(23)24)15-27(21)22/h1-15H
InChIKeyAURXHDKWKUKETK-UHFFFAOYSA-N
XLogP7.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile with MolForge

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Related Compounds

dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
5-[9-(3,5-dicyanophenyl)-31-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl]benzene-1,3-dicarbonitrile
CID 166986104
6-chrysen-6-ylnaphthalene-2-carbonitrile
CID 89027108
6-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454235
6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454218
7,16-bis(2-cyanophenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile
CID 118267890
hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene;hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene;pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene;triphenylene
CID 159976074
12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile
CID 118400610
10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile
CID 54291845
7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
CID 89280620
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile
CID 156630025

Frequently Asked Questions

What is the IUPAC name of heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile?
The IUPAC name of heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile (CID 88894255) is heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile.
What is the SMILES notation for heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile?
The canonical SMILES for heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile is N#Cc1ccc2c(ccc3c4cccc5c4c(cc23)-c2cc3ccccc3cc2-5)c1.
What is the InChIKey of heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile?
The InChIKey is AURXHDKWKUKETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N/c30-16-17-8-10-21-20(12-17)9-11-22-23-6-3-7-24-25-13-18-4-1-2-5-19(18)14-26(25)28(29(23)24)15-27(21)22/h1-15H.
What are the key properties of heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile?
heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile has a molecular weight of 377.45 g/mol, XLogP of 7.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile is sourced from PubChem (CID 88894255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).