3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene

C59H44 — CID 123170768

IUPAC3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene
SMILESCC1(C)c2ccccc2-c2cc3c(-c4cccc5c4-c4ccccc4C5(C)C)c4c(c(-c5cccc6c5-c5ccccc5C6(C)C)c3cc21)-c1cccc2cccc-4c12
InChIInChI=1S/C59H44/c1-57(2)45-27-11-8-20-35(45)51-39(24-15-29-47(51)57)53-42-31-41-34-19-7-10-26-44(34)59(5,6)49(41)32-43(42)54(56-38-23-14-18-33-17-13-22-37(50(33)38)55(53)56)40-25-16-30-48-52(40)36-21-9-12-28-46(36)58(48,3)4/h7-32H,1-6H3
InChIKeyAZMNQYPKMFFPNK-UHFFFAOYSA-N
MW753.00 g/mol
LogP15.89
Rot. Bonds2

About 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene

3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene (PubChem CID 123170768) has the molecular formula C59H44 and a molecular weight of 753.00 g/mol. Its IUPAC name is 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene.

Molecular Properties

Compound Name3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene
PubChem CID123170768
Molecular FormulaC59H44
Molecular Weight753.00 g/mol
Exact Mass752.34
IUPAC Name3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene
SMILESCC1(C)c2ccccc2-c2cc3c(-c4cccc5c4-c4ccccc4C5(C)C)c4c(c(-c5cccc6c5-c5ccccc5C6(C)C)c3cc21)-c1cccc2cccc-4c12
InChIInChI=1S/C59H44/c1-57(2)45-27-11-8-20-35(45)51-39(24-15-29-47(51)57)53-42-31-41-34-19-7-10-26-44(34)59(5,6)49(41)32-43(42)54(56-38-23-14-18-33-17-13-22-37(50(33)38)55(53)56)40-25-16-30-48-52(40)36-21-9-12-28-46(36)58(48,3)4/h7-32H,1-6H3
InChIKeyAZMNQYPKMFFPNK-UHFFFAOYSA-N
XLogP15.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene with MolForge

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Related Compounds

12-(9,9-dimethylfluoren-2-yl)-7-naphthalen-1-ylbenzo[k]fluoranthene
CID 59404102
21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175326
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
7-(9,9-dimethylfluoren-2-yl)-10-phenylfluoranthene
CID 170668000
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175285
10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175515
2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-4-yl)-10-naphthalen-2-ylanthracene
CID 59195049
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175465
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
21-(7,10-diphenylfluoranthen-3-yl)-10,10-dimethyl-14-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175421
14,21-di(fluoranthen-3-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-di(perylen-3-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;10,10-dimethyl-14,21-di(pyren-4-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 159006678

Frequently Asked Questions

What is the IUPAC name of 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene?
The IUPAC name of 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene (CID 123170768) is 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene.
What is the SMILES notation for 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene?
The canonical SMILES for 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene is CC1(C)c2ccccc2-c2cc3c(-c4cccc5c4-c4ccccc4C5(C)C)c4c(c(-c5cccc6c5-c5ccccc5C6(C)C)c3cc21)-c1cccc2cccc-4c12.
What is the InChIKey of 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene?
The InChIKey is AZMNQYPKMFFPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44/c1-57(2)45-27-11-8-20-35(45)51-39(24-15-29-47(51)57)53-42-31-41-34-19-7-10-26-44(34)59(5,6)49(41)32-43(42)54(56-38-23-14-18-33-17-13-22-37(50(33)38)55(53)56)40-25-16-30-48-52(40)36-21-9-12-28-46(36)58(48,3)4/h7-32H,1-6H3.
What are the key properties of 3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene?
3,17-bis(9,9-dimethylfluoren-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene has a molecular weight of 753.00 g/mol, XLogP of 15.89, 2 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-4-yl)-13,13-dimethylheptacyclo[17.7.1.02,18.04,16.06,14.07,12.023,27]heptacosa-1(26),2,4,6(14),7,9,11,15,17,19,21,23(27),24-tridecaene is sourced from PubChem (CID 123170768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).