6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate

C38H40O4 — CID 144622686

IUPAC6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate
SMILESC=CC1=C(C=C)Cc2ccc(-c3cccc(-c4ccc5c(c4)CCc4ccccc4C5)c3)cc2CC1.C=O.C=O.O.O
InChIInChI=1S/C36H32.2CH2O.2H2O/c1-3-25-12-14-34-23-32(17-16-31(34)20-26(25)4-2)29-10-7-11-30(22-29)33-18-19-36-21-28-9-6-5-8-27(28)13-15-35(36)24-33;2*1-2;;/h3-11,16-19,22-24H,1-2,12-15,20-21H2;2*1H2;2*1H2
InChIKeyKEFQGJHMNBCPCB-UHFFFAOYSA-N
MW560.73 g/mol
LogP6.85
Rot. Bonds4

About 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate

6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate (PubChem CID 144622686) has the molecular formula C38H40O4 and a molecular weight of 560.73 g/mol. Its IUPAC name is 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate.

Molecular Properties

Compound Name6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate
PubChem CID144622686
Molecular FormulaC38H40O4
Molecular Weight560.73 g/mol
Exact Mass560.29
IUPAC Name6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate
SMILESC=CC1=C(C=C)Cc2ccc(-c3cccc(-c4ccc5c(c4)CCc4ccccc4C5)c3)cc2CC1.C=O.C=O.O.O
InChIInChI=1S/C36H32.2CH2O.2H2O/c1-3-25-12-14-34-23-32(17-16-31(34)20-26(25)4-2)29-10-7-11-30(22-29)33-18-19-36-21-28-9-6-5-8-27(28)13-15-35(36)24-33;2*1-2;;/h3-11,16-19,22-24H,1-2,12-15,20-21H2;2*1H2;2*1H2
InChIKeyKEFQGJHMNBCPCB-UHFFFAOYSA-N
XLogP6.85
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate with MolForge

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Related Compounds

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6-[3-(3-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 166448296
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
CID 71009597
2-[3-(9H-fluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
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tricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-6-carbaldehyde
CID 101344698
5-(3-fluorophenyl)-2,3-dihydro-1H-indene
CID 54342765
3-[3-(4-bromophenyl)phenyl]-9,10-dihydrophenanthrene
CID 144639990
2-[3-(1H-inden-2-yl)phenyl]-1H-indene
CID 159714267
ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 161259233
3-[3-(2-ethenylphenyl)-4-methylphenyl]-9H-fluorene
CID 145017041
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate?
The IUPAC name of 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate (CID 144622686) is 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate.
What is the SMILES notation for 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate?
The canonical SMILES for 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate is C=CC1=C(C=C)Cc2ccc(-c3cccc(-c4ccc5c(c4)CCc4ccccc4C5)c3)cc2CC1.C=O.C=O.O.O.
What is the InChIKey of 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate?
The InChIKey is KEFQGJHMNBCPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32.2CH2O.2H2O/c1-3-25-12-14-34-23-32(17-16-31(34)20-26(25)4-2)29-10-7-11-30(22-29)33-18-19-36-21-28-9-6-5-8-27(28)13-15-35(36)24-33;2*1-2;;/h3-11,16-19,22-24H,1-2,12-15,20-21H2;2*1H2;2*1H2.
What are the key properties of 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate?
6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate has a molecular weight of 560.73 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6,7-bis(ethenyl)-8,9-dihydro-5H-benzo[7]annulen-2-yl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;formaldehyde;dihydrate is sourced from PubChem (CID 144622686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).