25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene

C38H25N3O2 — CID 134179109

IUPAC25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene
SMILESC1=CC2=Cc3c(n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4c5c(ccc34)Oc3ccccc3O5)CC2C=C1
InChIInChI=1S/C38H25N3O2/c1-3-11-24(12-4-1)30-23-31(25-13-5-2-6-14-25)40-38(39-30)41-32-22-27-16-8-7-15-26(27)21-29(32)28-19-20-35-37(36(28)41)43-34-18-10-9-17-33(34)42-35/h1-21,23,27H,22H2
InChIKeyDSTHTCRMJHWENT-UHFFFAOYSA-N
MW555.64 g/mol
LogP9.33
Rot. Bonds3

About 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene

25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene (PubChem CID 134179109) has the molecular formula C38H25N3O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene.

Molecular Properties

Compound Name25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene
PubChem CID134179109
Molecular FormulaC38H25N3O2
Molecular Weight555.64 g/mol
Exact Mass555.19
IUPAC Name25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene
SMILESC1=CC2=Cc3c(n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4c5c(ccc34)Oc3ccccc3O5)CC2C=C1
InChIInChI=1S/C38H25N3O2/c1-3-11-24(12-4-1)30-23-31(25-13-5-2-6-14-25)40-38(39-30)41-32-22-27-16-8-7-15-26(27)21-29(32)28-19-20-35-37(36(28)41)43-34-18-10-9-17-33(34)42-35/h1-21,23,27H,22H2
InChIKeyDSTHTCRMJHWENT-UHFFFAOYSA-N
XLogP9.33
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene with MolForge

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Related Compounds

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CID 142324396
4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
CID 163827100
9-(4,6-diphenylpyrimidin-2-yl)-2-methyl-6-phenyl-1,2-dihydrocarbazole
CID 145390737
9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
CID 118362699
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 118441937
12-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 129231062
25-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18-nonaene
CID 134179108
5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
CID 126656553
13'-(4,6-diphenylpyrimidin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-chromeno[2,3-a]carbazole];10'-(4,6-diphenylpyrimidin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];10'-(4,6-diphenylpyrimidin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 158913693
4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
CID 146388549
11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 134240128

Frequently Asked Questions

What is the IUPAC name of 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene?
The IUPAC name of 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene (CID 134179109) is 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene.
What is the SMILES notation for 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene?
The canonical SMILES for 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene is C1=CC2=Cc3c(n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4c5c(ccc34)Oc3ccccc3O5)CC2C=C1.
What is the InChIKey of 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene?
The InChIKey is DSTHTCRMJHWENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3O2/c1-3-11-24(12-4-1)30-23-31(25-13-5-2-6-14-25)40-38(39-30)41-32-22-27-16-8-7-15-26(27)21-29(32)28-19-20-35-37(36(28)41)43-34-18-10-9-17-33(34)42-35/h1-21,23,27H,22H2.
What are the key properties of 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene?
25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene has a molecular weight of 555.64 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene is sourced from PubChem (CID 134179109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).