16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

C54H36 — CID 123283648

IUPAC16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESC1=CCC(c2ccc(-c3ccccc3)c3c4cc5ccccc5cc4c4cc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5cc4c23)C=C1
InChIInChI=1S/C54H36/c1-5-17-35(18-6-1)41-29-30-42(36-19-7-2-8-20-36)54-48-34-50-49(33-46(48)45-31-39-25-13-14-26-40(39)32-47(45)53(41)54)51(37-21-9-3-10-22-37)43-27-15-16-28-44(43)52(50)38-23-11-4-12-24-38/h1-19,21-34,36H,20H2
InChIKeyNRCVYJWWGPKJJY-UHFFFAOYSA-N
MW684.88 g/mol
LogP15.21
Rot. Bonds4

About 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 123283648) has the molecular formula C54H36 and a molecular weight of 684.88 g/mol. Its IUPAC name is 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID123283648
Molecular FormulaC54H36
Molecular Weight684.88 g/mol
Exact Mass684.28
IUPAC Name16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESC1=CCC(c2ccc(-c3ccccc3)c3c4cc5ccccc5cc4c4cc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5cc4c23)C=C1
InChIInChI=1S/C54H36/c1-5-17-35(18-6-1)41-29-30-42(36-19-7-2-8-20-36)54-48-34-50-49(33-46(48)45-31-39-25-13-14-26-40(39)32-47(45)53(41)54)51(37-21-9-3-10-22-37)43-27-15-16-28-44(43)52(50)38-23-11-4-12-24-38/h1-19,21-34,36H,20H2
InChIKeyNRCVYJWWGPKJJY-UHFFFAOYSA-N
XLogP15.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Related Compounds

9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 143848226
1,2-di(cyclohexa-2,4-dien-1-yl)acridine
CID 140910862
5,12-diphenyltetracene;5,6,11,12-tetraphenyltetracene
CID 160818251
4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-1-naphthalen-1-yldibenzofuran
CID 155028273
12-cyclohexa-2,4-dien-1-yl-4-methyl-7-phenylbenzo[k]fluoranthene
CID 143872518
7,9,21,28-tetraphenylheptacyclo[16.12.0.02,11.03,8.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123534242
N-(4-bromophenyl)-N-[4-(3-cyclohexa-2,4-dien-1-yl-4-phenylphenyl)phenyl]-4-phenylaniline
CID 170214346
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
9-naphthalen-2-yl-1-phenyl-10-(4-phenylphenyl)anthracene
CID 58323204
6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline
CID 121441156
5-naphthalen-1-yl-12-phenyltetracene
CID 59307463
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069

Frequently Asked Questions

What is the IUPAC name of 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (CID 123283648) is 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is C1=CCC(c2ccc(-c3ccccc3)c3c4cc5ccccc5cc4c4cc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5cc4c23)C=C1.
What is the InChIKey of 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is NRCVYJWWGPKJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36/c1-5-17-35(18-6-1)41-29-30-42(36-19-7-2-8-20-36)54-48-34-50-49(33-46(48)45-31-39-25-13-14-26-40(39)32-47(45)53(41)54)51(37-21-9-3-10-22-37)43-27-15-16-28-44(43)52(50)38-23-11-4-12-24-38/h1-19,21-34,36H,20H2.
What are the key properties of 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 684.88 g/mol, XLogP of 15.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 123283648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).