3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene

C68H46 — CID 140722815

IUPAC3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4)c4c3-c3ccc5c6c(ccc-4c36)-c3c-5c(-c4ccccc4)c4ccccc4c3-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C68H46/c1-67(2)55-25-15-13-21-45(55)47-29-27-41(37-57(47)67)44-32-31-43(39-17-7-5-8-18-39)61-51-33-36-54-64-53(35-34-52(62(44)61)63(51)64)65-59(40-19-9-6-10-20-40)49-23-11-12-24-50(49)60(66(54)65)42-28-30-48-46-22-14-16-26-56(46)68(3,4)58(48)38-42/h5-38H,1-4H3
InChIKeyQNGDUXLLRJUBAU-UHFFFAOYSA-N
MW863.12 g/mol
LogP18.57
Rot. Bonds4

About 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene

3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene (PubChem CID 140722815) has the molecular formula C68H46 and a molecular weight of 863.12 g/mol. Its IUPAC name is 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene.

Molecular Properties

Compound Name3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
PubChem CID140722815
Molecular FormulaC68H46
Molecular Weight863.12 g/mol
Exact Mass862.36
IUPAC Name3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4)c4c3-c3ccc5c6c(ccc-4c36)-c3c-5c(-c4ccccc4)c4ccccc4c3-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C68H46/c1-67(2)55-25-15-13-21-45(55)47-29-27-41(37-57(47)67)44-32-31-43(39-17-7-5-8-18-39)61-51-33-36-54-64-53(35-34-52(62(44)61)63(51)64)65-59(40-19-9-6-10-20-40)49-23-11-12-24-50(49)60(66(54)65)42-28-30-48-46-22-14-16-26-56(46)68(3,4)58(48)38-42/h5-38H,1-4H3
InChIKeyQNGDUXLLRJUBAU-UHFFFAOYSA-N
XLogP18.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.12
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene with MolForge

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Related Compounds

3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58250850
3-[9,9-dimethyl-7-(7,8,9,10-tetraphenylfluoranthen-3-yl)fluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988852
3-(9,9-dimethyl-7-phenylfluoren-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58988802
9-(9,9-dimethylfluoren-2-yl)-10-[7-[10-(9,9-dimethylfluoren-2-yl)-4-phenylanthracen-9-yl]-9,9-dimethylfluoren-2-yl]-1-phenylanthracene
CID 20822392
7-(9,9-dimethylfluoren-2-yl)-10-phenylfluoranthene
CID 170668000
9-(9,9-dimethylfluoren-2-yl)-10-(2-phenylphenyl)anthracene
CID 20822373
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151610
9-(9,9-dimethylfluoren-2-yl)-10-[4-[2-(4-phenylphenyl)ethenyl]phenyl]anthracene
CID 123439671
9-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-10-phenylanthracene
CID 123170824
9-(9,9-dimethylfluoren-2-yl)-10-[7-(2,3-dimethyl-10-phenylanthracen-9-yl)-9,9-dimethylfluoren-2-yl]-2,3-dimethylanthracene
CID 20822196
9,9,14,14-tetramethyl-6-(10-phenylanthracen-9-yl)pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 158811180
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801

Frequently Asked Questions

What is the IUPAC name of 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The IUPAC name of 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene (CID 140722815) is 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene.
What is the SMILES notation for 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The canonical SMILES for 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccccc4)c4c3-c3ccc5c6c(ccc-4c36)-c3c-5c(-c4ccccc4)c4ccccc4c3-c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
The InChIKey is QNGDUXLLRJUBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46/c1-67(2)55-25-15-13-21-45(55)47-29-27-41(37-57(47)67)44-32-31-43(39-17-7-5-8-18-39)61-51-33-36-54-64-53(35-34-52(62(44)61)63(51)64)65-59(40-19-9-6-10-20-40)49-23-11-12-24-50(49)60(66(54)65)42-28-30-48-46-22-14-16-26-56(46)68(3,4)58(48)38-42/h5-38H,1-4H3.
What are the key properties of 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene?
3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene has a molecular weight of 863.12 g/mol, XLogP of 18.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-bis(9,9-dimethylfluoren-2-yl)-10,20-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene is sourced from PubChem (CID 140722815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).