3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

C68H46 — CID 58454251

IUPAC3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4c(c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc35)-c3cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5cccc-4c35)cc21
InChIInChI=1S/C68H46/c1-67(2)58-29-13-11-22-46(58)48-33-31-40(35-60(48)67)62-50-24-9-10-25-51(50)63(41-32-34-49-47-23-12-14-30-59(47)68(3,4)61(49)36-41)66-57-38-55-45-21-8-7-20-44(45)54(43-26-15-18-39-17-5-6-19-42(39)43)37-56(55)52-27-16-28-53(64(52)57)65(62)66/h5-38H,1-4H3
InChIKeySRJWCVJGXRIMSR-UHFFFAOYSA-N
MW863.12 g/mol
LogP18.71
Rot. Bonds3

About 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 58454251) has the molecular formula C68H46 and a molecular weight of 863.12 g/mol. Its IUPAC name is 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID58454251
Molecular FormulaC68H46
Molecular Weight863.12 g/mol
Exact Mass862.36
IUPAC Name3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4c(c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc35)-c3cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5cccc-4c35)cc21
InChIInChI=1S/C68H46/c1-67(2)58-29-13-11-22-46(58)48-33-31-40(35-60(48)67)62-50-24-9-10-25-51(50)63(41-32-34-49-47-23-12-14-30-59(47)68(3,4)61(49)36-41)66-57-38-55-45-21-8-7-20-44(45)54(43-26-15-18-39-17-5-6-19-42(39)43)37-56(55)52-27-16-28-53(64(52)57)65(62)66/h5-38H,1-4H3
InChIKeySRJWCVJGXRIMSR-UHFFFAOYSA-N
XLogP18.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.12
LogP ≤ 518.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

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CID 58511736
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene
CID 140942184
9-(9,9-dimethylfluoren-2-yl)-15-[4-(12,12-dimethyl-15-naphthalen-1-yl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479669
6-[5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]chrysene
CID 58569105
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-(10-naphthalen-1-ylanthracen-9-yl)anthracene
CID 20822239
5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
CID 58569538
6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
CID 58511709
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-diphenylanthracene
CID 159887994
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-(2-naphthalen-1-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175514
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
2-(9,9-dimethylfluoren-2-yl)-7-[7-[9,9-dimethyl-7-(2-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58881021

Frequently Asked Questions

What is the IUPAC name of 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (CID 58454251) is 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is CC1(C)c2ccccc2-c2ccc(-c3c4c(c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc35)-c3cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5cccc-4c35)cc21.
What is the InChIKey of 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is SRJWCVJGXRIMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46/c1-67(2)58-29-13-11-22-46(58)48-33-31-40(35-60(48)67)62-50-24-9-10-25-51(50)63(41-32-34-49-47-23-12-14-30-59(47)68(3,4)61(49)36-41)66-57-38-55-45-21-8-7-20-44(45)54(43-26-15-18-39-17-5-6-19-42(39)43)37-56(55)52-27-16-28-53(64(52)57)65(62)66/h5-38H,1-4H3.
What are the key properties of 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 863.12 g/mol, XLogP of 18.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(9,9-dimethylfluoren-2-yl)-19-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 58454251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).