14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]

C49H34N4 — CID 66804996

IUPAC14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cc3c(cc21)-c1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C49H34N4/c1-48(2)40-27-15-16-28-43(40)53(47-51-45(31-17-5-3-6-18-31)50-46(52-47)32-19-7-4-8-20-32)44-30-41-36(29-42(44)48)35-23-11-14-26-39(35)49(41)37-24-12-9-21-33(37)34-22-10-13-25-38(34)49/h3-30H,1-2H3
InChIKeyFTVZJVSPNVNZRV-UHFFFAOYSA-N
MW678.84 g/mol
LogP11.66
Rot. Bonds3

About 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] (PubChem CID 66804996) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene].

Molecular Properties

Compound Name14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]
PubChem CID66804996
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cc3c(cc21)-c1ccccc1C31c2ccccc2-c2ccccc21
InChIInChI=1S/C49H34N4/c1-48(2)40-27-15-16-28-43(40)53(47-51-45(31-17-5-3-6-18-31)50-46(52-47)32-19-7-4-8-20-32)44-30-41-36(29-42(44)48)35-23-11-14-26-39(35)49(41)37-24-12-9-21-33(37)34-22-10-13-25-38(34)49/h3-30H,1-2H3
InChIKeyFTVZJVSPNVNZRV-UHFFFAOYSA-N
XLogP11.66
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]?
The IUPAC name of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] (CID 66804996) is 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene].
What is the SMILES notation for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]?
The canonical SMILES for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] is CC1(C)c2ccccc2N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cc3c(cc21)-c1ccccc1C31c2ccccc2-c2ccccc21.
What is the InChIKey of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]?
The InChIKey is FTVZJVSPNVNZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-48(2)40-27-15-16-28-43(40)53(47-51-45(31-17-5-3-6-18-31)50-46(52-47)32-19-7-4-8-20-32)44-30-41-36(29-42(44)48)35-23-11-14-26-39(35)49(41)37-24-12-9-21-33(37)34-22-10-13-25-38(34)49/h3-30H,1-2H3.
What are the key properties of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]?
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] has a molecular weight of 678.84 g/mol, XLogP of 11.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] is sourced from PubChem (CID 66804996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).