7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene

C49H32 — CID 58569418

IUPAC7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
SMILESCC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccc(-c3c4c5c(cccc5c5ccccc35)-c3ccccc3-4)cc21
InChIInChI=1S/C49H32/c1-49(2)44-27-30(43-26-29-12-3-4-13-32(29)33-14-5-6-15-34(33)43)22-24-37(44)38-25-23-31(28-45(38)49)46-39-18-9-7-16-35(39)40-20-11-21-41-36-17-8-10-19-42(36)48(46)47(40)41/h3-28H,1-2H3
InChIKeyAENIMEZEHOMOHU-UHFFFAOYSA-N
MW620.80 g/mol
LogP13.59
Rot. Bonds2

About 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene

7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene (PubChem CID 58569418) has the molecular formula C49H32 and a molecular weight of 620.80 g/mol. Its IUPAC name is 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene.

Molecular Properties

Compound Name7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
PubChem CID58569418
Molecular FormulaC49H32
Molecular Weight620.80 g/mol
Exact Mass620.25
IUPAC Name7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
SMILESCC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccc(-c3c4c5c(cccc5c5ccccc35)-c3ccccc3-4)cc21
InChIInChI=1S/C49H32/c1-49(2)44-27-30(43-26-29-12-3-4-13-32(29)33-14-5-6-15-34(33)43)22-24-37(44)38-25-23-31(28-45(38)49)46-39-18-9-7-16-35(39)40-20-11-21-41-36-17-8-10-19-42(36)48(46)47(40)41/h3-28H,1-2H3
InChIKeyAENIMEZEHOMOHU-UHFFFAOYSA-N
XLogP13.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 513.59
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-[5-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569600
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569543
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 58569114
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
10,10-dimethyl-7-phenanthren-9-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;10,10-dimethyl-7-(2-phenylphenyl)-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;10,10-dimethyl-7-(3-phenylphenyl)-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;10,10-dimethyl-7,14,21-tris(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 160690391
10-(9,9-dimethylfluoren-2-yl)-2-phenanthren-9-yl-9-phenylanthracene
CID 140863269
9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
CID 58569088
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789557

Frequently Asked Questions

What is the IUPAC name of 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene?
The IUPAC name of 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene (CID 58569418) is 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene.
What is the SMILES notation for 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene?
The canonical SMILES for 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene is CC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccc(-c3c4c5c(cccc5c5ccccc35)-c3ccccc3-4)cc21.
What is the InChIKey of 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene?
The InChIKey is AENIMEZEHOMOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32/c1-49(2)44-27-30(43-26-29-12-3-4-13-32(29)33-14-5-6-15-34(33)43)22-24-37(44)38-25-23-31(28-45(38)49)46-39-18-9-7-16-35(39)40-20-11-21-41-36-17-8-10-19-42(36)48(46)47(40)41/h3-28H,1-2H3.
What are the key properties of 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene?
7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene has a molecular weight of 620.80 g/mol, XLogP of 13.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene is sourced from PubChem (CID 58569418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).