2-[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]dibenzofuran

C54H30O — CID 167411828

IUPAC2-[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]dibenzofuran
SMILESc1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c4ccccc34)cc12
InChIInChI=1S/C54H30O/c1-3-16-40-38(14-1)49(35-26-27-48-45(29-35)37-13-5-6-21-47(37)55-48)39-15-2-4-17-41(39)50(40)36-28-34-25-24-33-11-8-19-43-42-18-7-10-31-22-23-32-12-9-20-44(53(32)51(31)42)46(30-36)54(34)52(33)43/h1-30H/b43-42-,46-44-
InChIKeyVDMABYQCMXBDHQ-RKAAUKNDSA-N
MW694.83 g/mol
LogP15.58
Rot. Bonds2

About 2-[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]dibenzofuran

2-[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]dibenzofuran (PubChem CID 167411828) has the molecular formula C54H30O and a molecular weight of 694.83 g/mol. Its IUPAC name is 2-[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]dibenzofuran.

Molecular Properties

Compound Name2-[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]dibenzofuran
PubChem CID167411828
Molecular FormulaC54H30O
Molecular Weight694.83 g/mol
Exact Mass694.23
IUPAC Name2-[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]dibenzofuran
SMILESc1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c4ccccc34)cc12
InChIInChI=1S/C54H30O/c1-3-16-40-38(14-1)49(35-26-27-48-45(29-35)37-13-5-6-21-47(37)55-48)39-15-2-4-17-41(39)50(40)36-28-34-25-24-33-11-8-19-43-42-18-7-10-31-22-23-32-12-9-20-44(53(32)51(31)42)46(30-36)54(34)52(33)43/h1-30H/b43-42-,46-44-
InChIKeyVDMABYQCMXBDHQ-RKAAUKNDSA-N
XLogP15.58
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[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]dibenzofuran with MolForge

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Related Compounds

2-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 167406624
2-(9,10-dinaphthalen-2-ylanthracen-1-yl)dibenzofuran
CID 58323672
2-(4-dibenzofuran-2-ylphenyl)-4-(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)-6-phenyl-1,3,5-triazine
CID 167413005
2-[3-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran
CID 58194595
6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 59147750
9-(3-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene;2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 165028790
2-[10-(1,3-diphenylpyren-2-yl)anthracen-9-yl]dibenzofuran
CID 171447514
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
2-[10-[7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170448218
6-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712180
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58151301
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427327

Frequently Asked Questions

What is the IUPAC name of 2-[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]dibenzofuran?
The IUPAC name of 2-[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]dibenzofuran (CID 167411828) is 2-[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]dibenzofuran.
What is the SMILES notation for 2-[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]dibenzofuran?
The canonical SMILES for 2-[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]dibenzofuran is c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c4ccccc34)cc12.
What is the InChIKey of 2-[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]dibenzofuran?
The InChIKey is VDMABYQCMXBDHQ-RKAAUKNDSA-N. The full InChI is InChI=1S/C54H30O/c1-3-16-40-38(14-1)49(35-26-27-48-45(29-35)37-13-5-6-21-47(37)55-48)39-15-2-4-17-41(39)50(40)36-28-34-25-24-33-11-8-19-43-42-18-7-10-31-22-23-32-12-9-20-44(53(32)51(31)42)46(30-36)54(34)52(33)43/h1-30H/b43-42-,46-44-.
What are the key properties of 2-[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]dibenzofuran?
2-[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]dibenzofuran has a molecular weight of 694.83 g/mol, XLogP of 15.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]dibenzofuran is sourced from PubChem (CID 167411828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).