4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C46H31N — CID 122537491

IUPAC4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCC1(C)c2ccc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)cc2-c2cc(-c3cccc4c3Cc3ccccc3-4)ccc21
InChIInChI=1S/C46H31N/c1-46(2)41-21-18-27(28-17-20-35-37-15-8-14-36-34-11-5-6-16-43(34)47(45(36)37)44(35)26-28)23-39(41)40-25-30(19-22-42(40)46)32-12-7-13-33-31-10-4-3-9-29(31)24-38(32)33/h3-23,25-26H,24H2,1-2H3
InChIKeyJCEVLUOVDZDQDS-UHFFFAOYSA-N
MW597.76 g/mol
LogP12.05
Rot. Bonds2

About 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 122537491) has the molecular formula C46H31N and a molecular weight of 597.76 g/mol. Its IUPAC name is 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
PubChem CID122537491
Molecular FormulaC46H31N
Molecular Weight597.76 g/mol
Exact Mass597.25
IUPAC Name4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCC1(C)c2ccc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)cc2-c2cc(-c3cccc4c3Cc3ccccc3-4)ccc21
InChIInChI=1S/C46H31N/c1-46(2)41-21-18-27(28-17-20-35-37-15-8-14-36-34-11-5-6-16-43(34)47(45(36)37)44(35)26-28)23-39(41)40-25-30(19-22-42(40)46)32-12-7-13-33-31-10-4-3-9-29(31)24-38(32)33/h3-23,25-26H,24H2,1-2H3
InChIKeyJCEVLUOVDZDQDS-UHFFFAOYSA-N
XLogP12.05
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene with MolForge

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Related Compounds

6,19-bis(9,9-dimethylfluoren-3-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4(9),5,7,10(28),11,13,17(22),18,20,23(27),24-tridecaene
CID 176726732
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469735
4-(4-phenyl-5H-indeno[1,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469722
4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122537506
2-[3,5-bis(9H-fluoren-1-yl)phenyl]-4,6-bis(9,9-dimethylfluoren-3-yl)-1,3,5-triazine
CID 161346190
1-(9,9-dimethylfluoren-2-yl)-6-[4-(9H-fluoren-1-yl)phenyl]pyrene
CID 143920877
4-[3-[9-(8-phenyl-9H-fluoren-1-yl)carbazol-3-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122537484
1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene;1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15,17,19(26),20,22,24-dodecaene;1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene;15-azaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3,5,7,9,12,16,18,20,22(26),23-dodecaene
CID 158806494
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
CID 118331088
11,11,23,23-tetramethyl-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2,4(12),5,7,9,13,15(33),16,18,20,22(30),24,26,28,31-pentadecaene
CID 146376476
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588

Frequently Asked Questions

What is the IUPAC name of 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 122537491) is 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is CC1(C)c2ccc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)cc2-c2cc(-c3cccc4c3Cc3ccccc3-4)ccc21.
What is the InChIKey of 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The InChIKey is JCEVLUOVDZDQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N/c1-46(2)41-21-18-27(28-17-20-35-37-15-8-14-36-34-11-5-6-16-43(34)47(45(36)37)44(35)26-28)23-39(41)40-25-30(19-22-42(40)46)32-12-7-13-33-31-10-4-3-9-29(31)24-38(32)33/h3-23,25-26H,24H2,1-2H3.
What are the key properties of 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 597.76 g/mol, XLogP of 12.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(9H-fluoren-1-yl)-9,9-dimethylfluoren-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 122537491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).