8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene

C47H31BN2 — CID 168759352

IUPAC8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6ccc7ccccc7c6c6c7ccccc7cc4c65)c3c21
InChIInChI=1S/C47H31BN2/c1-47(2)36-19-9-7-17-32(36)34-24-25-35-33-18-8-11-21-39(33)50(45(35)44(34)47)48-37-20-10-12-22-40(37)49-41-26-23-28-13-3-5-15-30(28)42(41)43-31-16-6-4-14-29(31)27-38(48)46(43)49/h3-27H,1-2H3
InChIKeyFLCMOCOAHUMVJX-UHFFFAOYSA-N
MW634.59 g/mol
LogP10.47
Rot. Bonds1

About 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene

8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene (PubChem CID 168759352) has the molecular formula C47H31BN2 and a molecular weight of 634.59 g/mol. Its IUPAC name is 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene
PubChem CID168759352
Molecular FormulaC47H31BN2
Molecular Weight634.59 g/mol
Exact Mass634.26
IUPAC Name8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6ccc7ccccc7c6c6c7ccccc7cc4c65)c3c21
InChIInChI=1S/C47H31BN2/c1-47(2)36-19-9-7-17-32(36)34-24-25-35-33-18-8-11-21-39(33)50(45(35)44(34)47)48-37-20-10-12-22-40(37)49-41-26-23-28-13-3-5-15-30(28)42(41)43-31-16-6-4-14-29(31)27-38(48)46(43)49/h3-27H,1-2H3
InChIKeyFLCMOCOAHUMVJX-UHFFFAOYSA-N
XLogP10.47
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 168759650
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-4,11-dicarbonitrile
CID 174065040
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile
CID 168759319
18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene
CID 174113328
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328709
7,7-dimethyl-12-naphthalen-1-yl-3-(9-naphthalen-1-ylcarbazol-3-yl)indeno[1,2-a]carbazole;12,12-dimethyl-11-naphthalen-1-yl-8-(9-naphthalen-1-ylcarbazol-3-yl)indeno[2,1-a]carbazole
CID 157102443
2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
CID 177113103
3,3-dimethyl-16-(9-phenylcarbazol-1-yl)-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 126718273
12,12-dimethyl-11-naphthalen-1-yl-8-[9-(3-phenylphenyl)carbazol-3-yl]indeno[2,1-a]carbazole
CID 121344070
4-(23,23-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaen-3-yl)-1,3-benzothiazole
CID 122464411
2-benzo[c]carbazol-7-yl-5-[12,12-dimethyl-8-(N-phenylanilino)indeno[2,1-a]carbazol-11-yl]benzene-1,4-dicarbonitrile
CID 121328868
5-(9,9-dimethylfluoren-2-yl)-12-(9,9-dimethylfluoren-4-yl)indolo[3,2-c]carbazole
CID 122595548

Frequently Asked Questions

What is the IUPAC name of 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene?
The IUPAC name of 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene (CID 168759352) is 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene?
The canonical SMILES for 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(B4c5ccccc5-n5c6ccc7ccccc7c6c6c7ccccc7cc4c65)c3c21.
What is the InChIKey of 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene?
The InChIKey is FLCMOCOAHUMVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31BN2/c1-47(2)36-19-9-7-17-32(36)34-24-25-35-33-18-8-11-21-39(33)50(45(35)44(34)47)48-37-20-10-12-22-40(37)49-41-26-23-28-13-3-5-15-30(28)42(41)43-31-16-6-4-14-29(31)27-38(48)46(43)49/h3-27H,1-2H3.
What are the key properties of 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene?
8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene has a molecular weight of 634.59 g/mol, XLogP of 10.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-aza-8-boraheptacyclo[15.10.1.02,7.09,28.011,16.018,27.019,24]octacosa-2,4,6,9,11,13,15,17(28),18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 168759352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).