CID 160822287

C101H64IN — CID 160822287

IUPAC—
SMILESIc1ccccc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2C42c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)Cc1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C50H31N.C45H28.C6H5I/c1-2-16-32(17-3-1)51-47-29-15-8-22-37(47)38-30-45-46(31-48(38)51)50(41-25-11-6-20-35(41)36-21-7-12-26-42(36)50)44-28-14-13-27-43(44)49(45)39-23-9-4-18-33(39)34-19-5-10-24-40(34)49;1-2-14-30-28(13-1)25-29-26-42-43(27-35(29)30)45(38-21-9-5-17-33(38)34-18-6-10-22-39(34)45)41-24-12-11-23-40(41)44(42)36-19-7-3-15-31(36)32-16-4-8-20-37(32)44;7-6-4-2-1-3-5-6/h1-31H;1-24,26-27H,25H2;1-5H
InChIKeySFRXULQQHOGLDZ-UHFFFAOYSA-N
MW1418.53 g/mol
LogP24.41
Rot. Bonds1

About CID 160822287

CID 160822287 (PubChem CID 160822287) has the molecular formula C101H64IN and a molecular weight of 1418.53 g/mol.

Molecular Properties

Compound NameCID 160822287
PubChem CID160822287
Molecular FormulaC101H64IN
Molecular Weight1418.53 g/mol
Exact Mass1417.41
IUPAC Name—
SMILESIc1ccccc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2C42c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)Cc1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C50H31N.C45H28.C6H5I/c1-2-16-32(17-3-1)51-47-29-15-8-22-37(47)38-30-45-46(31-48(38)51)50(41-25-11-6-20-35(41)36-21-7-12-26-42(36)50)44-28-14-13-27-43(44)49(45)39-23-9-4-18-33(39)34-19-5-10-24-40(34)49;1-2-14-30-28(13-1)25-29-26-42-43(27-35(29)30)45(38-21-9-5-17-33(38)34-18-6-10-22-39(34)45)41-24-12-11-23-40(41)44(42)36-19-7-3-15-31(36)32-16-4-8-20-37(32)44;7-6-4-2-1-3-5-6/h1-31H;1-24,26-27H,25H2;1-5H
InChIKeySFRXULQQHOGLDZ-UHFFFAOYSA-N
XLogP24.41
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001418.53
LogP ≤ 524.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7'-(9H-fluoren-1-yl)-5'-phenylspiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 158397567
5-phenyl-5-azanonacyclo[25.11.0.02,14.04,12.06,11.015,20.021,26.029,37.030,35]octatriaconta-1(27),2(14),3,6,8,10,12,15,17,19,21,23,25,28,30,32,34,37-octadecaene
CID 118655949
bromobenzene;5,11-dihydroindeno[1,2-b]carbazole;5,11-diphenylindolo[3,2-b]carbazole;iodobenzene;methane
CID 160665973
CID 134551622
CID 134551622
5,5'-bis(9-phenylcarbazol-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 90337261
23,37-bis(9-phenylcarbazol-2-yl)spiro[23,37-diazanonacyclo[26.11.0.02,7.08,13.014,26.016,24.017,22.030,38.031,36]nonatriaconta-1(28),2,4,6,8,10,12,14(26),15,17,19,21,24,29,31,33,35,38-octadecaene-27,9'-fluorene]
CID 134555366
7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)indolo[2,3-b]carbazole
CID 122595613
9-(9,9-diphenylfluoren-2-yl)-3-methylcarbazole;9-(9H-fluoren-2-yl)-3-methylcarbazole;3-methyl-9-[4-(9-phenylfluoren-9-yl)phenyl]carbazole;3-methyl-9-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 160834176
5-phenylspiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]
CID 118880676
5'-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 130288956
9-[4-[9-(4-iodophenyl)fluoren-9-yl]phenyl]carbazole
CID 67326563
2-[9-(9H-fluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 121241600

Frequently Asked Questions

What is the IUPAC name of CID 160822287?
The IUPAC name of CID 160822287 (CID 160822287) is not available.
What is the SMILES notation for CID 160822287?
The canonical SMILES for CID 160822287 is Ic1ccccc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2C42c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)Cc1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1C31c2ccccc2-c2ccccc21.
What is the InChIKey of CID 160822287?
The InChIKey is SFRXULQQHOGLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N.C45H28.C6H5I/c1-2-16-32(17-3-1)51-47-29-15-8-22-37(47)38-30-45-46(31-48(38)51)50(41-25-11-6-20-35(41)36-21-7-12-26-42(36)50)44-28-14-13-27-43(44)49(45)39-23-9-4-18-33(39)34-19-5-10-24-40(34)49;1-2-14-30-28(13-1)25-29-26-42-43(27-35(29)30)45(38-21-9-5-17-33(38)34-18-6-10-22-39(34)45)41-24-12-11-23-40(41)44(42)36-19-7-3-15-31(36)32-16-4-8-20-37(32)44;7-6-4-2-1-3-5-6/h1-31H;1-24,26-27H,25H2;1-5H.
What are the key properties of CID 160822287?
CID 160822287 has a molecular weight of 1418.53 g/mol, XLogP of 24.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160822287 is sourced from PubChem (CID 160822287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).