CID 176917271

C48H28N4Si- — CID 176917271

IUPAC—
SMILESc1ccc2c(c1)c1cccc3c1n2[Si-]1(n2c4ccccc4c4cccc-3c42)n2c3ccccc3c3cccc(c32)-c2cccc3c4ccccc4n1c23
InChIInChI=1S/C48H28N4Si/c1-5-25-41-29(13-1)33-17-9-21-37-38-22-10-18-34-30-14-2-6-26-42(30)50(46(34)38)53(49(41)45(33)37)51-43-27-7-3-15-31(43)35-19-11-23-39(47(35)51)40-24-12-20-36-32-16-4-8-28-44(32)52(53)48(36)40/h1-28H/q-1
InChIKeyIXJSSNSIGVRRLH-UHFFFAOYSA-N
MW688.87 g/mol
LogP12.01
Rot. Bonds

About CID 176917271

CID 176917271 (PubChem CID 176917271) has the molecular formula C48H28N4Si- and a molecular weight of 688.87 g/mol.

Molecular Properties

Compound NameCID 176917271
PubChem CID176917271
Molecular FormulaC48H28N4Si-
Molecular Weight688.87 g/mol
Exact Mass688.21
IUPAC Name—
SMILESc1ccc2c(c1)c1cccc3c1n2[Si-]1(n2c4ccccc4c4cccc-3c42)n2c3ccccc3c3cccc(c32)-c2cccc3c4ccccc4n1c23
InChIInChI=1S/C48H28N4Si/c1-5-25-41-29(13-1)33-17-9-21-37-38-22-10-18-34-30-14-2-6-26-42(30)50(46(34)38)53(49(41)45(33)37)51-43-27-7-3-15-31(43)35-19-11-23-39(47(35)51)40-24-12-20-36-32-16-4-8-28-44(32)52(53)48(36)40/h1-28H/q-1
InChIKeyIXJSSNSIGVRRLH-UHFFFAOYSA-N
XLogP12.01
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 176917250
CID 176917250
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
19λ6-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene 19,19-dioxide
CID 71277223
1-(9-phenylcarbazol-1-yl)-9-(3-phenylphenyl)carbazole
CID 137466576
19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
CID 138501848
1-[4,5-bis(9-phenylcarbazol-1-yl)anthracen-9-yl]-9-phenylcarbazole
CID 155335011
4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene
CID 126699842
9-phenyl-8-(9-phenylcarbazol-1-yl)pyrido[3,4-b]indole
CID 129221348
2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile
CID 171595247
5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene
CID 168775985
3-[10-anthracen-9-yl-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)anthracen-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 155334642

Frequently Asked Questions

What is the IUPAC name of CID 176917271?
The IUPAC name of CID 176917271 (CID 176917271) is not available.
What is the SMILES notation for CID 176917271?
The canonical SMILES for CID 176917271 is c1ccc2c(c1)c1cccc3c1n2[Si-]1(n2c4ccccc4c4cccc-3c42)n2c3ccccc3c3cccc(c32)-c2cccc3c4ccccc4n1c23.
What is the InChIKey of CID 176917271?
The InChIKey is IXJSSNSIGVRRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4Si/c1-5-25-41-29(13-1)33-17-9-21-37-38-22-10-18-34-30-14-2-6-26-42(30)50(46(34)38)53(49(41)45(33)37)51-43-27-7-3-15-31(43)35-19-11-23-39(47(35)51)40-24-12-20-36-32-16-4-8-28-44(32)52(53)48(36)40/h1-28H/q-1.
What are the key properties of CID 176917271?
CID 176917271 has a molecular weight of 688.87 g/mol, XLogP of 12.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176917271 is sourced from PubChem (CID 176917271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).