6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene

C30H16 — CID 59642701

IUPAC6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene
SMILESC1=Cc2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C=C5c1ccccc1
InChIInChI=1S/C30H16/c1-2-4-17(5-3-1)26-16-20-10-13-23-21-11-8-18-6-7-19-9-12-22(29(21)27(18)19)24-14-15-25(26)28(20)30(23)24/h1-16H
InChIKeyOMNZDEZENRQDMR-UHFFFAOYSA-N
MW376.46 g/mol
LogP8.12
Rot. Bonds1

About 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene

6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene (PubChem CID 59642701) has the molecular formula C30H16 and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene.

Molecular Properties

Compound Name6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene
PubChem CID59642701
Molecular FormulaC30H16
Molecular Weight376.46 g/mol
Exact Mass376.13
IUPAC Name6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene
SMILESC1=Cc2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C=C5c1ccccc1
InChIInChI=1S/C30H16/c1-2-4-17(5-3-1)26-16-20-10-13-23-21-11-8-18-6-7-19-9-12-22(29(21)27(18)19)24-14-15-25(26)28(20)30(23)24/h1-16H
InChIKeyOMNZDEZENRQDMR-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 58.12
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene with MolForge

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Related Compounds

1-phenylacenaphthylene
CID 13119282
6-methyl-9,23-diphenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3,5(23),6,8,10,12(21),13,15(22),16,18-dodecaene
CID 59642802
17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene
CID 59642556
4-phenyl-N-[4-(6-phenylacenaphthylen-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 155055763
(3E)-1-phenyl-3-(3-phenylinden-1-ylidene)indene
CID 11315014
7,10-dibromo-1,4-diphenyltriphenylene
CID 142691015
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
5-acenaphthylen-5-ylacenaphthylene
CID 14931397
5-(3-bromophenyl)acenaphthylene
CID 71084450
21,28-diphenyldecacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene
CID 20769969
7,25-bis(2-phenylphenyl)-14,32-bis(4-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;7,32-bis(2-phenylphenyl)-14,25-bis(4-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20(37),21,23(38),24,26,28,30,32,34-icosaene
CID 158269561
2-phenylinden-1-one
CID 10878305

Frequently Asked Questions

What is the IUPAC name of 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene?
The IUPAC name of 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene (CID 59642701) is 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene.
What is the SMILES notation for 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene?
The canonical SMILES for 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene is C1=Cc2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C=C5c1ccccc1.
What is the InChIKey of 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene?
The InChIKey is OMNZDEZENRQDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16/c1-2-4-17(5-3-1)26-16-20-10-13-23-21-11-8-18-6-7-19-9-12-22(29(21)27(18)19)24-14-15-25(26)28(20)30(23)24/h1-16H.
What are the key properties of 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene?
6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene has a molecular weight of 376.46 g/mol, XLogP of 8.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2(24),3(11),4(8),5(23),6,9,12(21),13,15(22),16,18-dodecaene is sourced from PubChem (CID 59642701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).