7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol

C45H30O7 — CID 163725509

IUPAC7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol
SMILESOc1c(O)c(O)c2c(O)c(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5CC5c5ccccc5-6)c5ccccc45)cc3)c(O)c(O)c2c1O
InChIInChI=1S/C45H30O7/c46-39-36(40(47)41(48)38-37(39)42(49)44(51)45(52)43(38)50)22-15-13-21(14-16-22)34-27-9-3-5-11-29(27)35(30-12-6-4-10-28(30)34)23-17-18-26-24-7-1-2-8-25(24)32-20-33(32)31(26)19-23/h1-19,32-33,46-52H,20H2
InChIKeyKVFJMAZUWKVCLM-UHFFFAOYSA-N
MW682.73 g/mol
LogP10.34
Rot. Bonds3

About 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol

7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol (PubChem CID 163725509) has the molecular formula C45H30O7 and a molecular weight of 682.73 g/mol. Its IUPAC name is 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol.

Molecular Properties

Compound Name7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol
PubChem CID163725509
Molecular FormulaC45H30O7
Molecular Weight682.73 g/mol
Exact Mass682.20
IUPAC Name7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol
SMILESOc1c(O)c(O)c2c(O)c(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5CC5c5ccccc5-6)c5ccccc45)cc3)c(O)c(O)c2c1O
InChIInChI=1S/C45H30O7/c46-39-36(40(47)41(48)38-37(39)42(49)44(51)45(52)43(38)50)22-15-13-21(14-16-22)34-27-9-3-5-11-29(27)35(30-12-6-4-10-28(30)34)23-17-18-26-24-7-1-2-8-25(24)32-20-33(32)31(26)19-23/h1-19,32-33,46-52H,20H2
InChIKeyKVFJMAZUWKVCLM-UHFFFAOYSA-N
XLogP10.34
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 510.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-[10-(3,5-diphenylphenyl)anthracen-9-yl]-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424780
7-[10-(2-phenylphenyl)anthracen-9-yl]-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424590
7-(10-phenanthren-9-ylanthracen-9-yl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424653
9-(9-methyl-9H-fluoren-2-yl)-10-phenylanthracene
CID 20822440
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzene-1,2,3,4,5-pentol
CID 162006914
6-[1,2,3,4-tetrahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]phenanthrene-1,2,3,4,5,7,8,9,10-nonol
CID 163547290
6-[7-[10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphthalen-1-yl]benzene-1,2,3,4,5-pentol
CID 144837195
CID 144670803
CID 144670803
3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine
CID 156577069
9-(9H-fluoren-9-yl)-10-naphthalen-2-ylanthracene
CID 102199153
4-[4-[10-[(1aR)-8-(5-hexacyclo[16.2.1.02,7.08,13.014,19.016,20]henicosa-2(7),3,5,8,10,12-hexaenyl)-1aH-cyclopropa[l]phenanthren-3-yl]anthracen-9-yl]phenyl]benzonitrile
CID 156577234
6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol
CID 149227774

Frequently Asked Questions

What is the IUPAC name of 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol?
The IUPAC name of 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol (CID 163725509) is 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol.
What is the SMILES notation for 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol?
The canonical SMILES for 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol is Oc1c(O)c(O)c2c(O)c(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)C5CC5c5ccccc5-6)c5ccccc45)cc3)c(O)c(O)c2c1O.
What is the InChIKey of 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol?
The InChIKey is KVFJMAZUWKVCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O7/c46-39-36(40(47)41(48)38-37(39)42(49)44(51)45(52)43(38)50)22-15-13-21(14-16-22)34-27-9-3-5-11-29(27)35(30-12-6-4-10-28(30)34)23-17-18-26-24-7-1-2-8-25(24)32-20-33(32)31(26)19-23/h1-19,32-33,46-52H,20H2.
What are the key properties of 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol?
7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol has a molecular weight of 682.73 g/mol, XLogP of 10.34, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[10-(1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl)anthracen-9-yl]phenyl]naphthalene-1,2,3,4,5,6,8-heptol is sourced from PubChem (CID 163725509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).