19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene

C50H28 — CID 167412019

IUPAC19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
SMILESc1cc2ccc3ccc(-c4ccc(-c5cc6cccc7c8cccc9ccc%10cccc(c%11cccc5c%11c67)c%10c98)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C50H28/c1-6-31-20-23-35-24-26-37(43-27-25-32(7-1)45(31)46(35)43)29-16-18-30(19-17-29)44-28-36-10-4-13-39-38-11-2-8-33-21-22-34-9-3-12-40(48(34)47(33)38)41-14-5-15-42(44)50(41)49(36)39/h1-28H/b39-38-,41-40-
InChIKeyMQCAQGADORZULP-JZDQSOLYSA-N
MW628.77 g/mol
LogP14.27
Rot. Bonds2

About 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene

19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene (PubChem CID 167412019) has the molecular formula C50H28 and a molecular weight of 628.77 g/mol. Its IUPAC name is 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene.

Molecular Properties

Compound Name19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
PubChem CID167412019
Molecular FormulaC50H28
Molecular Weight628.77 g/mol
Exact Mass628.22
IUPAC Name19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
SMILESc1cc2ccc3ccc(-c4ccc(-c5cc6cccc7c8cccc9ccc%10cccc(c%11cccc5c%11c67)c%10c98)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C50H28/c1-6-31-20-23-35-24-26-37(43-27-25-32(7-1)45(31)46(35)43)29-16-18-30(19-17-29)44-28-36-10-4-13-39-38-11-2-8-33-21-22-34-9-3-12-40(48(34)47(33)38)41-14-5-15-42(44)50(41)49(36)39/h1-28H/b39-38-,41-40-
InChIKeyMQCAQGADORZULP-JZDQSOLYSA-N
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyren-4-ylpyrene
CID 71343129
2-pyren-1-ylperylene
CID 91500760
2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 58734352
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997

Frequently Asked Questions

What is the IUPAC name of 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene?
The IUPAC name of 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene (CID 167412019) is 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene.
What is the SMILES notation for 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene?
The canonical SMILES for 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene is c1cc2ccc3ccc(-c4ccc(-c5cc6cccc7c8cccc9ccc%10cccc(c%11cccc5c%11c67)c%10c98)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene?
The InChIKey is MQCAQGADORZULP-JZDQSOLYSA-N. The full InChI is InChI=1S/C50H28/c1-6-31-20-23-35-24-26-37(43-27-25-32(7-1)45(31)46(35)43)29-16-18-30(19-17-29)44-28-36-10-4-13-39-38-11-2-8-33-21-22-34-9-3-12-40(48(34)47(33)38)41-14-5-15-42(44)50(41)49(36)39/h1-28H/b39-38-,41-40-.
What are the key properties of 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene?
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene has a molecular weight of 628.77 g/mol, XLogP of 14.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene is sourced from PubChem (CID 167412019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).