9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene

C45H34 — CID 58905948

IUPAC9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
SMILESCc1cc2c(cc1-c1cc3ccccc3c3ccccc13)C(C)(C)c1cc(-c3cc4ccccc4c4ccccc34)c(C)cc1-2
InChIInChI=1S/C45H34/c1-27-21-41-42-22-28(2)38(40-24-30-14-6-8-16-32(30)34-18-10-12-20-36(34)40)26-44(42)45(3,4)43(41)25-37(27)39-23-29-13-5-7-15-31(29)33-17-9-11-19-35(33)39/h5-26H,1-4H3
InChIKeyBXKRHTASOYBEEV-UHFFFAOYSA-N
MW574.77 g/mol
LogP12.56
Rot. Bonds2

About 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene

9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene (PubChem CID 58905948) has the molecular formula C45H34 and a molecular weight of 574.77 g/mol. Its IUPAC name is 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene.

Molecular Properties

Compound Name9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
PubChem CID58905948
Molecular FormulaC45H34
Molecular Weight574.77 g/mol
Exact Mass574.27
IUPAC Name9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
SMILESCc1cc2c(cc1-c1cc3ccccc3c3ccccc13)C(C)(C)c1cc(-c3cc4ccccc4c4ccccc34)c(C)cc1-2
InChIInChI=1S/C45H34/c1-27-21-41-42-22-28(2)38(40-24-30-14-6-8-16-32(30)34-18-10-12-20-36(34)40)26-44(42)45(3,4)43(41)25-37(27)39-23-29-13-5-7-15-31(29)33-17-9-11-19-35(33)39/h5-26H,1-4H3
InChIKeyBXKRHTASOYBEEV-UHFFFAOYSA-N
XLogP12.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,6,9,9-tetramethyl-2-phenyl-7-(3,6,9,9-tetramethyl-7-phenylfluoren-2-yl)fluorene
CID 59782340
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;ethane
CID 90782904
16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane
CID 90721632
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;ethane
CID 91266782
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;naphthalene
CID 158911648
9-[9,9-dimethyl-7-(7,9,9-trimethylfluoren-2-yl)fluoren-2-yl]phenanthrene
CID 143227241
11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
CID 140724348
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
17,17,34,34-tetramethyl-14,31-di(phenanthren-9-yl)-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene
CID 134556891
9-(4-methyl-2,5-diphenylphenyl)phenanthrene
CID 167535758
16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane
CID 90827557

Frequently Asked Questions

What is the IUPAC name of 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene?
The IUPAC name of 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene (CID 58905948) is 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene.
What is the SMILES notation for 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene?
The canonical SMILES for 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene is Cc1cc2c(cc1-c1cc3ccccc3c3ccccc13)C(C)(C)c1cc(-c3cc4ccccc4c4ccccc34)c(C)cc1-2.
What is the InChIKey of 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene?
The InChIKey is BXKRHTASOYBEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34/c1-27-21-41-42-22-28(2)38(40-24-30-14-6-8-16-32(30)34-18-10-12-20-36(34)40)26-44(42)45(3,4)43(41)25-37(27)39-23-29-13-5-7-15-31(29)33-17-9-11-19-35(33)39/h5-26H,1-4H3.
What are the key properties of 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene?
9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene has a molecular weight of 574.77 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene is sourced from PubChem (CID 58905948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).