16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene

C44H26 — CID 167413015

IUPAC16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
SMILESc1ccc2c(-c3cc4ccc5cccc6c7ccccc7c7ccccc7c(c3)c4c56)c3ccc4ccccc4c3cc2c1
InChIInChI=1S/C44H26/c1-3-13-32-27(10-1)22-23-39-40(32)25-29-11-2-4-14-33(29)42(39)31-24-30-21-20-28-12-9-19-38-36-17-7-5-15-34(36)35-16-6-8-18-37(35)41(26-31)44(30)43(28)38/h1-26H/b35-34-,38-36-,41-37-
InChIKeyZALOSOZGCAPPQW-MCIGRNSCSA-N
MW554.69 g/mol
LogP12.58
Rot. Bonds1

About 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene

16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene (PubChem CID 167413015) has the molecular formula C44H26 and a molecular weight of 554.69 g/mol. Its IUPAC name is 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene.

Molecular Properties

Compound Name16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
PubChem CID167413015
Molecular FormulaC44H26
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
SMILESc1ccc2c(-c3cc4ccc5cccc6c7ccccc7c7ccccc7c(c3)c4c56)c3ccc4ccccc4c3cc2c1
InChIInChI=1S/C44H26/c1-3-13-32-27(10-1)22-23-39-40(32)25-29-11-2-4-14-33(29)42(39)31-24-30-21-20-28-12-9-19-38-36-17-7-5-15-34(36)35-16-6-8-18-37(35)41(26-31)44(30)43(28)38/h1-26H/b35-34-,38-36-,41-37-
InChIKeyZALOSOZGCAPPQW-MCIGRNSCSA-N
XLogP12.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 512.58
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-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene with MolForge

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Related Compounds

16-(12-phenylbenzo[a]anthracen-7-yl)hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167411794
4-(10-phenylanthracen-9-yl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412900
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
4-[4-(10-phenylanthracen-9-yl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412773
4-phenanthren-9-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167410426
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene;5-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene;2-(10-naphthalen-2-ylanthracen-9-yl)triphenylene
CID 159591675
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
4-[10-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)anthracen-9-yl]pyridine
CID 167411574
4-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412858
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013

Frequently Asked Questions

What is the IUPAC name of 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene?
The IUPAC name of 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene (CID 167413015) is 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene.
What is the SMILES notation for 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene?
The canonical SMILES for 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene is c1ccc2c(-c3cc4ccc5cccc6c7ccccc7c7ccccc7c(c3)c4c56)c3ccc4ccccc4c3cc2c1.
What is the InChIKey of 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene?
The InChIKey is ZALOSOZGCAPPQW-MCIGRNSCSA-N. The full InChI is InChI=1S/C44H26/c1-3-13-32-27(10-1)22-23-39-40(32)25-29-11-2-4-14-33(29)42(39)31-24-30-21-20-28-12-9-19-38-36-17-7-5-15-34(36)35-16-6-8-18-37(35)41(26-31)44(30)43(28)38/h1-26H/b35-34-,38-36-,41-37-.
What are the key properties of 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene?
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene has a molecular weight of 554.69 g/mol, XLogP of 12.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene is sourced from PubChem (CID 167413015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).