10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene

C63H56N2 — CID 168856573

IUPAC10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
SMILESCCCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c5c3c3ccccc3n5c3ccc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)c5c6ccccc6n4c53)c21
InChIInChI=1S/C63H56N2/c1-5-9-39-63(38-8-4)51-29-15-11-21-41(51)45-25-19-27-47(59(45)63)43-33-35-55-61-57(43)49-23-13-17-31-53(49)65(61)54-34-32-42(56-48-22-12-16-30-52(48)64(55)60(54)56)46-26-18-24-44-40-20-10-14-28-50(40)62(36-6-2,37-7-3)58(44)46/h10-35H,5-9,36-39H2,1-4H3
InChIKeyQBGGWBPEDXGCJE-UHFFFAOYSA-N
MW841.16 g/mol
LogP17.70
Rot. Bonds11

About 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene

10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene (PubChem CID 168856573) has the molecular formula C63H56N2 and a molecular weight of 841.16 g/mol. Its IUPAC name is 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
PubChem CID168856573
Molecular FormulaC63H56N2
Molecular Weight841.16 g/mol
Exact Mass840.44
IUPAC Name10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
SMILESCCCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c5c3c3ccccc3n5c3ccc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)c5c6ccccc6n4c53)c21
InChIInChI=1S/C63H56N2/c1-5-9-39-63(38-8-4)51-29-15-11-21-41(51)45-25-19-27-47(59(45)63)43-33-35-55-61-57(43)49-23-13-17-31-53(49)65(61)54-34-32-42(56-48-22-12-16-30-52(48)64(55)60(54)56)46-26-18-24-44-40-20-10-14-28-50(40)62(36-6-2,37-7-3)58(44)46/h10-35H,5-9,36-39H2,1-4H3
InChIKeyQBGGWBPEDXGCJE-UHFFFAOYSA-N
XLogP17.70
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.16
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene with MolForge

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Related Compounds

10,22-dinaphthalen-1-yl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
CID 168856526
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dipentylindeno[1,2-c]carbazole
CID 66805078
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
9-ethyl-9-propylfluorene
CID 123584741
9,9-dibutyl-N-[6-[10-(9,9-dibutylfluoren-1-yl)anthracen-9-yl]naphthalen-2-yl]-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine
CID 168837218
1-(2-ethynylphenyl)-9,9-dihexylfluorene
CID 150376701
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]
CID 176726901
2-(9,9-dioctylfluoren-1-yl)-1-(4-methylphenyl)benzimidazole
CID 141297702
2,7-bis(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 86174244

Frequently Asked Questions

What is the IUPAC name of 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene?
The IUPAC name of 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene (CID 168856573) is 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene.
What is the SMILES notation for 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene?
The canonical SMILES for 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene is CCCCC1(CCC)c2ccccc2-c2cccc(-c3ccc4c5c3c3ccccc3n5c3ccc(-c5cccc6c5C(CCC)(CCC)c5ccccc5-6)c5c6ccccc6n4c53)c21.
What is the InChIKey of 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene?
The InChIKey is QBGGWBPEDXGCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56N2/c1-5-9-39-63(38-8-4)51-29-15-11-21-41(51)45-25-19-27-47(59(45)63)43-33-35-55-61-57(43)49-23-13-17-31-53(49)65(61)54-34-32-42(56-48-22-12-16-30-52(48)64(55)60(54)56)46-26-18-24-44-40-20-10-14-28-50(40)62(36-6-2,37-7-3)58(44)46/h10-35H,5-9,36-39H2,1-4H3.
What are the key properties of 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene?
10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene has a molecular weight of 841.16 g/mol, XLogP of 17.70, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(9-butyl-9-propylfluoren-1-yl)-22-(9,9-dipropylfluoren-1-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene is sourced from PubChem (CID 168856573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).