8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene

C45H28 — CID 59002131

IUPAC8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
SMILESCC1(C)c2cc(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)ccc2-c2ccc3c4c(ccc1c24)-c1ccccc1-3
InChIInChI=1S/C45H28/c1-45(2)39-23-22-36-29-11-4-3-10-28(29)35-20-21-37(44(39)43(35)36)30-17-16-26(24-40(30)45)27-18-19-38-33-13-6-9-25-8-5-12-32(41(25)33)34-15-7-14-31(27)42(34)38/h3-24H,1-2H3
InChIKeyAANZPCGMVGESQN-UHFFFAOYSA-N
MW568.72 g/mol
LogP12.51
Rot. Bonds1

About 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene

8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene (PubChem CID 59002131) has the molecular formula C45H28 and a molecular weight of 568.72 g/mol. Its IUPAC name is 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
PubChem CID59002131
Molecular FormulaC45H28
Molecular Weight568.72 g/mol
Exact Mass568.22
IUPAC Name8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
SMILESCC1(C)c2cc(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)ccc2-c2ccc3c4c(ccc1c24)-c1ccccc1-3
InChIInChI=1S/C45H28/c1-45(2)39-23-22-36-29-11-4-3-10-28(29)35-20-21-37(44(39)43(35)36)30-17-16-26(24-40(30)45)27-18-19-38-33-13-6-9-25-8-5-12-32(41(25)33)34-15-7-14-31(27)42(34)38/h3-24H,1-2H3
InChIKeyAANZPCGMVGESQN-UHFFFAOYSA-N
XLogP12.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 512.51
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 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene with MolForge

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Related Compounds

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10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
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3-[5-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569600
3-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569073
3-[4-[7-[9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]fluoranthene
CID 123377158
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
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12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 58569298
10,10-dimethyl-14,21-dinaphthalen-2-yl-7-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pyren-4-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;7-fluoranthen-3-yl-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
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10,10-dimethyl-7-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175309
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene?
The IUPAC name of 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene (CID 59002131) is 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene.
What is the SMILES notation for 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene?
The canonical SMILES for 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene is CC1(C)c2cc(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)ccc2-c2ccc3c4c(ccc1c24)-c1ccccc1-3.
What is the InChIKey of 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene?
The InChIKey is AANZPCGMVGESQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28/c1-45(2)39-23-22-36-29-11-4-3-10-28(29)35-20-21-37(44(39)43(35)36)30-17-16-26(24-40(30)45)27-18-19-38-33-13-6-9-25-8-5-12-32(41(25)33)34-15-7-14-31(27)42(34)38/h3-24H,1-2H3.
What are the key properties of 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene?
8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene has a molecular weight of 568.72 g/mol, XLogP of 12.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 59002131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).