CID 158178620

C102H71AlN5O3 — CID 158178620

IUPAC—
SMILESCc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc32)cc1
InChIInChI=1S/C42H26N2O.C38H28N2.C12H10O.C10H9NO.Al/c1-2-10-29(11-3-1)43-39-17-9-6-14-33(39)34-24-27(18-21-40(34)43)28-19-22-41-35(25-28)36-26-30(20-23-42(36)45-41)44-37-15-7-4-12-31(37)32-13-5-8-16-38(32)44;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-26H;3-24H,1-2H3;1-9,13H;2-6,12H,1H3;/q;;;;+2/p-2
InChIKeyFYHMSGWGGBFJHI-UHFFFAOYSA-L
MW1441.70 g/mol
LogP26.81
Rot. Bonds11

About CID 158178620

CID 158178620 (PubChem CID 158178620) has the molecular formula C102H71AlN5O3 and a molecular weight of 1441.70 g/mol.

Molecular Properties

Compound NameCID 158178620
PubChem CID158178620
Molecular FormulaC102H71AlN5O3
Molecular Weight1441.70 g/mol
Exact Mass1440.54
IUPAC Name—
SMILESCc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc32)cc1
InChIInChI=1S/C42H26N2O.C38H28N2.C12H10O.C10H9NO.Al/c1-2-10-29(11-3-1)43-39-17-9-6-14-33(39)34-24-27(18-21-40(34)43)28-19-22-41-35(25-28)36-26-30(20-23-42(36)45-41)44-37-15-7-4-12-31(37)32-13-5-8-16-38(32)44;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-26H;3-24H,1-2H3;1-9,13H;2-6,12H,1H3;/q;;;;+2/p-2
InChIKeyFYHMSGWGGBFJHI-UHFFFAOYSA-L
XLogP26.81
TPSA64.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001441.70
LogP ≤ 526.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-phenyl-9-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 89491924
3-carbazol-9-yl-6-[8-[3-[8-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 148847912
3-[9-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 154593068
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;bis(9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole)
CID 161012876
8-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-2-methyl-5-phenylpyrido[3,2-b]indole
CID 90162833
3-[3-(3-phenylphenyl)phenyl]-9-[3-[8-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]carbazole
CID 118505153
3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158173584
3-(8-carbazol-9-yldibenzofuran-2-yl)-9-phenylcarbazole
CID 59348276
3-[3-(3-dibenzofuran-2-ylphenyl)carbazol-9-yl]-9-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 123419299
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 90350922
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-6-phenyl-9-(3-phenylphenyl)carbazole
CID 170072680
3-phenyl-9-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]carbazole
CID 170390017

Frequently Asked Questions

What is the IUPAC name of CID 158178620?
The IUPAC name of CID 158178620 (CID 158178620) is not available.
What is the SMILES notation for CID 158178620?
The canonical SMILES for CID 158178620 is Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc32)cc1.
What is the InChIKey of CID 158178620?
The InChIKey is FYHMSGWGGBFJHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H26N2O.C38H28N2.C12H10O.C10H9NO.Al/c1-2-10-29(11-3-1)43-39-17-9-6-14-33(39)34-24-27(18-21-40(34)43)28-19-22-41-35(25-28)36-26-30(20-23-42(36)45-41)44-37-15-7-4-12-31(37)32-13-5-8-16-38(32)44;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-26H;3-24H,1-2H3;1-9,13H;2-6,12H,1H3;/q;;;;+2/p-2.
What are the key properties of CID 158178620?
CID 158178620 has a molecular weight of 1441.70 g/mol, XLogP of 26.81, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158178620 is sourced from PubChem (CID 158178620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).