CID 176994496

C42H10B18N2 — CID 176994496

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c(-n3c4ccccc4c4c5c6ccccc6n(-c6c([B])c([B])c(-c7c([B])c([B])c([B])c([B])c7[B])c([B])c6[B])c5ccc43)c([B])c2[B])c([B])c1[B]
InChIInChI=1S/C42H10B18N2/c43-23-19(24(44)32(52)35(55)31(23)51)21-27(47)37(57)41(38(58)28(21)48)61-13-7-3-1-5-11(13)17-15(61)9-10-16-18(17)12-6-2-4-8-14(12)62(16)42-39(59)29(49)22(30(50)40(42)60)20-25(45)33(53)36(56)34(54)26(20)46/h1-10H
InChIKeyTXEHXZLACQWIGO-UHFFFAOYSA-N
MW737.17 g/mol
LogP-10.50
Rot. Bonds4

About CID 176994496

CID 176994496 (PubChem CID 176994496) has the molecular formula C42H10B18N2 and a molecular weight of 737.17 g/mol.

Molecular Properties

Compound NameCID 176994496
PubChem CID176994496
Molecular FormulaC42H10B18N2
Molecular Weight737.17 g/mol
Exact Mass740.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c(-n3c4ccccc4c4c5c6ccccc6n(-c6c([B])c([B])c(-c7c([B])c([B])c([B])c([B])c7[B])c([B])c6[B])c5ccc43)c([B])c2[B])c([B])c1[B]
InChIInChI=1S/C42H10B18N2/c43-23-19(24(44)32(52)35(55)31(23)51)21-27(47)37(57)41(38(58)28(21)48)61-13-7-3-1-5-11(13)17-15(61)9-10-16-18(17)12-6-2-4-8-14(12)62(16)42-39(59)29(49)22(30(50)40(42)60)20-25(45)33(53)36(56)34(54)26(20)46/h1-10H
InChIKeyTXEHXZLACQWIGO-UHFFFAOYSA-N
XLogP-10.50
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.17
LogP ≤ 5-10.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 169131814
CID 169131814
CID 177025293
CID 177025293
9-phenyl-14-[10-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)anthracen-9-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170394033
CID 174150973
CID 174150973
CID 174099542
CID 174099542
19-[10-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)anthracen-9-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 88951403
CID 178110279
CID 178110279
9,14-bis(6-carbazol-9-yl-2-pyridinyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 58038361
CID 174169927
CID 174169927
9-(3-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 138747357
CID 174065932
CID 174065932
CID 174065948
CID 174065948

Frequently Asked Questions

What is the IUPAC name of CID 176994496?
The IUPAC name of CID 176994496 (CID 176994496) is not available.
What is the SMILES notation for CID 176994496?
The canonical SMILES for CID 176994496 is [B]c1c([B])c([B])c(-c2c([B])c([B])c(-n3c4ccccc4c4c5c6ccccc6n(-c6c([B])c([B])c(-c7c([B])c([B])c([B])c([B])c7[B])c([B])c6[B])c5ccc43)c([B])c2[B])c([B])c1[B].
What is the InChIKey of CID 176994496?
The InChIKey is TXEHXZLACQWIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H10B18N2/c43-23-19(24(44)32(52)35(55)31(23)51)21-27(47)37(57)41(38(58)28(21)48)61-13-7-3-1-5-11(13)17-15(61)9-10-16-18(17)12-6-2-4-8-14(12)62(16)42-39(59)29(49)22(30(50)40(42)60)20-25(45)33(53)36(56)34(54)26(20)46/h1-10H.
What are the key properties of CID 176994496?
CID 176994496 has a molecular weight of 737.17 g/mol, XLogP of -10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176994496 is sourced from PubChem (CID 176994496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).